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_260-2323c386/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_260-2323c386/inputs/seq.fa: 2 curr_seq: _CUCCCAGACUCAAGUGAUCCU_ curr_seq: _AGGAUCACUUGAGUCUGGGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCCCAGACUCAAGUGAUCCU chainId: B, chainSeq: AGGAUCACUUGAGUCUGGGAG 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_260-2323c386/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_260-2323c386/inputs/seq.fa: 2 curr_seq: _CUCCCAGACUCAAGUGAUCCU_ curr_seq: _AGGAUCACUUGAGUCUGGGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCCCAGACUCAAGUGAUCCU chainId: B, chainSeq: AGGAUCACUUGAGUCUGGGAG 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_260-2323c386/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_260-2323c386/inputs/seq.fa: 2 curr_seq: _CUCCCAGACUCAAGUGAUCCU_ curr_seq: _AGGAUCACUUGAGUCUGGGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCCCAGACUCAAGUGAUCCU chainId: B, chainSeq: AGGAUCACUUGAGUCUGGGAG 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_260-2323c386/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_260-2323c386/inputs/seq.fa: 2 curr_seq: _CUCCCAGACUCAAGUGAUCCU_ curr_seq: _AGGAUCACUUGAGUCUGGGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCCCAGACUCAAGUGAUCCU chainId: B, chainSeq: AGGAUCACUUGAGUCUGGGAG 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_260-2323c386/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_260-2323c386/inputs/seq.fa: 2 curr_seq: _CUCCCAGACUCAAGUGAUCCU_ curr_seq: _AGGAUCACUUGAGUCUGGGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCCCAGACUCAAGUGAUCCU chainId: B, chainSeq: AGGAUCACUUGAGUCUGGGAG 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_260-2323c386/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_260-2323c386/inputs/seq.fa: 2 curr_seq: _CUCCCAGACUCAAGUGAUCCU_ curr_seq: _AGGAUCACUUGAGUCUGGGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCCCAGACUCAAGUGAUCCU chainId: B, chainSeq: AGGAUCACUUGAGUCUGGGAG 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_260-2323c386/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_260-2323c386/inputs/seq.fa: 2 curr_seq: _CUCCCAGACUCAAGUGAUCCU_ curr_seq: _AGGAUCACUUGAGUCUGGGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCCCAGACUCAAGUGAUCCU chainId: B, chainSeq: AGGAUCACUUGAGUCUGGGAG 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_260-2323c386/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_260-2323c386/inputs/seq.fa: 2 curr_seq: _CUCCCAGACUCAAGUGAUCCU_ curr_seq: _AGGAUCACUUGAGUCUGGGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCCCAGACUCAAGUGAUCCU chainId: B, chainSeq: AGGAUCACUUGAGUCUGGGAG 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_260-2323c386/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_260-2323c386/inputs/seq.fa: 2 curr_seq: _CUCCCAGACUCAAGUGAUCCU_ curr_seq: _AGGAUCACUUGAGUCUGGGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCCCAGACUCAAGUGAUCCU chainId: B, chainSeq: AGGAUCACUUGAGUCUGGGAG 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_260-2323c386/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_260-2323c386/inputs/seq.fa: 2 curr_seq: _CUCCCAGACUCAAGUGAUCCU_ curr_seq: _AGGAUCACUUGAGUCUGGGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCCCAGACUCAAGUGAUCCU chainId: B, chainSeq: AGGAUCACUUGAGUCUGGGAG 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: 654.668512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.716817 (E_RNA) where: Base-Base interactions energy: -3.385 where: short stacking energy: -3.385 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: 755.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.939 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 654.668512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.716817 (E_RNA) where: Base-Base interactions energy: -3.385 where: short stacking energy: -3.385 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: 755.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.939 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 654.668512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.716817 (E_RNA) where: Base-Base interactions energy: -3.385 where: short stacking energy: -3.385 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: 755.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.939 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 654.668512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.716817 (E_RNA) where: Base-Base interactions energy: -3.385 where: short stacking energy: -3.385 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: 755.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.939 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 654.668512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.716817 (E_RNA) where: Base-Base interactions energy: -3.385 where: short stacking energy: -3.385 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: 755.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.939 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 654.668512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.716817 (E_RNA) where: Base-Base interactions energy: -3.385 where: short stacking energy: -3.385 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: 755.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 654.668512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.716817 (E_RNA) where: Base-Base interactions energy: -3.385 where: short stacking energy: -3.385 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: 755.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 654.668512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.716817 (E_RNA) where: Base-Base interactions energy: -3.385 where: short stacking energy: -3.385 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: 755.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.939 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 654.668512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.716817 (E_RNA) where: Base-Base interactions energy: -3.385 where: short stacking energy: -3.385 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: 755.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 654.668512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.716817 (E_RNA) where: Base-Base interactions energy: -3.385 where: short stacking energy: -3.385 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: 755.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.939 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -367.179157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.179157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.995516 (E_RNA) where: Base-Base interactions energy: -264.501 where: short stacking energy: -94.965 Base-Backbone interact. energy: -0.955 local terms energy: -115.615909 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 13.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -406.092732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.092732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.013100 (E_RNA) where: Base-Base interactions energy: -300.377 where: short stacking energy: -114.011 Base-Backbone interact. energy: -0.132 local terms energy: -117.241675 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -335.454908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.454908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.690033 (E_RNA) where: Base-Base interactions energy: -255.883 where: short stacking energy: -92.494 Base-Backbone interact. energy: -0.707 local terms energy: -94.129203 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 14.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -326.033116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.033116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.425943 (E_RNA) where: Base-Base interactions energy: -252.207 where: short stacking energy: -68.445 Base-Backbone interact. energy: -0.222 local terms energy: -77.996964 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: 0.442 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -369.807782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.807782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.425440 (E_RNA) where: Base-Base interactions energy: -290.250 where: short stacking energy: -101.752 Base-Backbone interact. energy: 0.860 local terms energy: -98.730469 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -289.670966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.670966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.869058 (E_RNA) where: Base-Base interactions energy: -201.235 where: short stacking energy: -71.911 Base-Backbone interact. energy: 0.571 local terms energy: -112.493611 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 22.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -293.838572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.838572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.722582 (E_RNA) where: Base-Base interactions energy: -213.962 where: short stacking energy: -89.873 Base-Backbone interact. energy: -0.231 local terms energy: -99.723790 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 19.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -269.474107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.474107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.315358 (E_RNA) where: Base-Base interactions energy: -192.241 where: short stacking energy: -65.811 Base-Backbone interact. energy: -0.153 local terms energy: -85.671694 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -263.729870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.729870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.326710 (E_RNA) where: Base-Base interactions energy: -198.930 where: short stacking energy: -70.102 Base-Backbone interact. energy: 0.417 local terms energy: -84.362612 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -9.726 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 15.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -344.853173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.853173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.309764 (E_RNA) where: Base-Base interactions energy: -252.496 where: short stacking energy: -97.082 Base-Backbone interact. energy: -0.207 local terms energy: -108.101499 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 14.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.761379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.761379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.928636 (E_RNA) where: Base-Base interactions energy: -273.778 where: short stacking energy: -102.854 Base-Backbone interact. energy: -0.441 local terms energy: -134.066109 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 12.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -439.243443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.243443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.736181 (E_RNA) where: Base-Base interactions energy: -326.242 where: short stacking energy: -111.442 Base-Backbone interact. energy: -0.337 local terms energy: -121.157500 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 8.493 (S_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: -409.414262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.414262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.830057 (E_RNA) where: Base-Base interactions energy: -301.399 where: short stacking energy: -110.289 Base-Backbone interact. energy: -0.878 local terms energy: -119.553123 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 12.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -433.715996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.715996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.888846 (E_RNA) where: Base-Base interactions energy: -319.506 where: short stacking energy: -116.458 Base-Backbone interact. energy: -0.478 local terms energy: -121.146173 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -391.869335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.869335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.635222 (E_RNA) where: Base-Base interactions energy: -286.972 where: short stacking energy: -98.036 Base-Backbone interact. energy: -1.629 local terms energy: -116.418202 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 12.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -389.948325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.948325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.059845 (E_RNA) where: Base-Base interactions energy: -281.069 where: short stacking energy: -111.206 Base-Backbone interact. energy: -0.189 local terms energy: -116.079374 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -314.254554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.254554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.410728 (E_RNA) where: Base-Base interactions energy: -226.121 where: short stacking energy: -85.712 Base-Backbone interact. energy: -0.151 local terms energy: -113.545635 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 25.156 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -371.787601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.787601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.256412 (E_RNA) where: Base-Base interactions energy: -279.581 where: short stacking energy: -90.613 Base-Backbone interact. energy: 1.748 local terms energy: -101.498795 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -359.832700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.832700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.579049 (E_RNA) where: Base-Base interactions energy: -267.982 where: short stacking energy: -101.591 Base-Backbone interact. energy: -0.272 local terms energy: -101.324741 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -447.663232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.663232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.796243 (E_RNA) where: Base-Base interactions energy: -329.493 where: short stacking energy: -121.360 Base-Backbone interact. energy: -0.508 local terms energy: -125.533166 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -466.760963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.760963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.074105 (E_RNA) where: Base-Base interactions energy: -341.590 where: short stacking energy: -125.365 Base-Backbone interact. energy: -0.466 local terms energy: -132.018157 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 7.313 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -402.842166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.842166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.065418 (E_RNA) where: Base-Base interactions energy: -288.152 where: short stacking energy: -113.860 Base-Backbone interact. energy: -0.648 local terms energy: -127.622988 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 13.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -476.759335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.759335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.630063 (E_RNA) where: Base-Base interactions energy: -355.570 where: short stacking energy: -129.146 Base-Backbone interact. energy: -1.097 local terms energy: -125.963460 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -416.785563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.785563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.727213 (E_RNA) where: Base-Base interactions energy: -318.271 where: short stacking energy: -126.005 Base-Backbone interact. energy: -0.829 local terms energy: -109.627160 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 11.942 (S_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: 4 Temperature: 1.100000 Total energy: -447.909310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.909310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.210229 (E_RNA) where: Base-Base interactions energy: -339.315 where: short stacking energy: -110.109 Base-Backbone interact. energy: -0.399 local terms energy: -112.984593 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -400.060731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.060731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.208588 (E_RNA) where: Base-Base interactions energy: -283.370 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.405 local terms energy: -124.433898 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 8.148 (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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -423.010959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.010959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.137261 (E_RNA) where: Base-Base interactions energy: -316.409 where: short stacking energy: -109.551 Base-Backbone interact. energy: 1.848 local terms energy: -117.576390 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 9.126 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -304.693043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.693043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.995227 (E_RNA) where: Base-Base interactions energy: -216.951 where: short stacking energy: -82.406 Base-Backbone interact. energy: -0.327 local terms energy: -103.719901 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 16.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -450.676077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.676077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.618682 (E_RNA) where: Base-Base interactions energy: -347.118 where: short stacking energy: -125.927 Base-Backbone interact. energy: -0.106 local terms energy: -113.603386 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -433.562165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.562165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.128386 (E_RNA) where: Base-Base interactions energy: -329.737 where: short stacking energy: -134.865 Base-Backbone interact. energy: -0.288 local terms energy: -111.102863 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 7.566 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -460.557352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.557352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.601763 (E_RNA) where: Base-Base interactions energy: -342.250 where: short stacking energy: -120.683 Base-Backbone interact. energy: -0.535 local terms energy: -123.816926 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 6.044 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -493.791625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.791625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.452325 (E_RNA) where: Base-Base interactions energy: -360.110 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.200 local terms energy: -139.142626 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -32.015 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -436.308189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.308189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.981410 (E_RNA) where: Base-Base interactions energy: -319.552 where: short stacking energy: -102.655 Base-Backbone interact. energy: -0.146 local terms energy: -120.767874 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 3.673 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -464.996836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.996836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.991824 (E_RNA) where: Base-Base interactions energy: -349.825 where: short stacking energy: -113.648 Base-Backbone interact. energy: -0.240 local terms energy: -119.883987 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -420.322723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.322723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.140912 (E_RNA) where: Base-Base interactions energy: -313.876 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.795 local terms energy: -117.469879 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 11.818 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -436.907392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.907392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.407368 (E_RNA) where: Base-Base interactions energy: -324.545 where: short stacking energy: -120.333 Base-Backbone interact. energy: -0.759 local terms energy: -119.102828 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 7.500 (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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -423.681620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.681620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.260680 (E_RNA) where: Base-Base interactions energy: -314.087 where: short stacking energy: -118.540 Base-Backbone interact. energy: 0.843 local terms energy: -123.016235 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 12.579 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -475.914950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.914950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.712047 (E_RNA) where: Base-Base interactions energy: -360.765 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.120 local terms energy: -122.143845 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -326.522416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.522416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.490791 (E_RNA) where: Base-Base interactions energy: -230.627 where: short stacking energy: -98.552 Base-Backbone interact. energy: 1.596 local terms energy: -117.460133 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 19.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -456.826626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.826626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.616852 (E_RNA) where: Base-Base interactions energy: -340.623 where: short stacking energy: -124.716 Base-Backbone interact. energy: -0.277 local terms energy: -120.716977 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -35.060 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: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -501.933034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.933034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.181022 (E_RNA) where: Base-Base interactions energy: -364.812 where: short stacking energy: -132.707 Base-Backbone interact. energy: -0.273 local terms energy: -142.096223 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -452.412185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.412185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.032414 (E_RNA) where: Base-Base interactions energy: -336.322 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.313 local terms energy: -124.398205 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -472.525220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.525220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.237301 (E_RNA) where: Base-Base interactions energy: -342.027 where: short stacking energy: -124.955 Base-Backbone interact. energy: -1.261 local terms energy: -136.231750 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -441.568831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.568831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.156173 (E_RNA) where: Base-Base interactions energy: -321.507 where: short stacking energy: -122.314 Base-Backbone interact. energy: -0.142 local terms energy: -131.089946 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -468.451672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.451672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.020973 (E_RNA) where: Base-Base interactions energy: -348.101 where: short stacking energy: -131.054 Base-Backbone interact. energy: -0.872 local terms energy: -132.580544 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 12.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -410.139460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.139460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.893054 (E_RNA) where: Base-Base interactions energy: -309.579 where: short stacking energy: -103.143 Base-Backbone interact. energy: 2.085 local terms energy: -116.399086 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 13.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -475.948380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.948380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.430065 (E_RNA) where: Base-Base interactions energy: -364.409 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.438 local terms energy: -116.583794 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -420.646535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.646535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.319743 (E_RNA) where: Base-Base interactions energy: -314.256 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.326 local terms energy: -111.738465 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -482.273270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.273270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662455 (E_RNA) where: Base-Base interactions energy: -365.680 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.139 local terms energy: -122.843379 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -326.858363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.858363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.543332 (E_RNA) where: Base-Base interactions energy: -253.509 where: short stacking energy: -93.579 Base-Backbone interact. energy: 0.293 local terms energy: -94.886156 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 20.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -506.078957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.078957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.378449 (E_RNA) where: Base-Base interactions energy: -368.816 where: short stacking energy: -136.326 Base-Backbone interact. energy: -0.527 local terms energy: -143.035474 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.491478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.491478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.865436 (E_RNA) where: Base-Base interactions energy: -349.474 where: short stacking energy: -127.154 Base-Backbone interact. energy: 1.162 local terms energy: -138.795787 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -460.148230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.148230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.510112 (E_RNA) where: Base-Base interactions energy: -349.934 where: short stacking energy: -123.627 Base-Backbone interact. energy: 2.199 local terms energy: -121.775113 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -484.051957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.051957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.127541 (E_RNA) where: Base-Base interactions energy: -367.260 where: short stacking energy: -133.065 Base-Backbone interact. energy: 0.880 local terms energy: -122.747401 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -455.772979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.772979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.197613 (E_RNA) where: Base-Base interactions energy: -333.091 where: short stacking energy: -120.235 Base-Backbone interact. energy: -0.119 local terms energy: -127.981829 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -492.732800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.732800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.236971 (E_RNA) where: Base-Base interactions energy: -374.795 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.348 local terms energy: -122.093946 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -398.776698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.776698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.025127 (E_RNA) where: Base-Base interactions energy: -292.121 where: short stacking energy: -108.686 Base-Backbone interact. energy: -0.876 local terms energy: -123.252582 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 12.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -489.313058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.313058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.569682 (E_RNA) where: Base-Base interactions energy: -369.381 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.150 local terms energy: -124.039105 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -453.318646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.318646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.386209 (E_RNA) where: Base-Base interactions energy: -332.137 where: short stacking energy: -125.256 Base-Backbone interact. energy: -1.200 local terms energy: -127.049104 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -424.214771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.214771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.467559 (E_RNA) where: Base-Base interactions energy: -319.576 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.213 local terms energy: -112.678520 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -502.860464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.860464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.631191 (E_RNA) where: Base-Base interactions energy: -377.538 where: short stacking energy: -138.790 Base-Backbone interact. energy: 1.000 local terms energy: -134.349283 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -493.598563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.598563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.666691 (E_RNA) where: Base-Base interactions energy: -355.169 where: short stacking energy: -140.195 Base-Backbone interact. energy: -0.270 local terms energy: -144.227543 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 6.068 (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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -485.664024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.664024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.431105 (E_RNA) where: Base-Base interactions energy: -368.500 where: short stacking energy: -122.917 Base-Backbone interact. energy: -0.869 local terms energy: -122.061974 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -449.399102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.399102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.044679 (E_RNA) where: Base-Base interactions energy: -328.345 where: short stacking energy: -107.926 Base-Backbone interact. energy: -1.275 local terms energy: -129.424385 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -515.459494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.459494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.374056 (E_RNA) where: Base-Base interactions energy: -383.414 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.433 local terms energy: -139.527418 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -452.622183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.622183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.577468 (E_RNA) where: Base-Base interactions energy: -331.780 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.268 local terms energy: -123.530277 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 2.955 (S_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: 8 Temperature: 1.200000 Total energy: -478.593090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.593090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.581635 (E_RNA) where: Base-Base interactions energy: -347.854 where: short stacking energy: -135.830 Base-Backbone interact. energy: -0.589 local terms energy: -136.141363 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -402.815908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.815908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.739900 (E_RNA) where: Base-Base interactions energy: -309.756 where: short stacking energy: -112.306 Base-Backbone interact. energy: 1.201 local terms energy: -100.326934 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -462.430549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.430549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.587383 (E_RNA) where: Base-Base interactions energy: -342.602 where: short stacking energy: -124.876 Base-Backbone interact. energy: 0.808 local terms energy: -129.793401 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -437.849541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.849541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.623614 (E_RNA) where: Base-Base interactions energy: -330.758 where: short stacking energy: -121.884 Base-Backbone interact. energy: -0.150 local terms energy: -117.074960 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -522.427370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.427370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.701048 (E_RNA) where: Base-Base interactions energy: -380.964 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.293 local terms energy: -147.444437 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -500.559764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.559764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467591 (E_RNA) where: Base-Base interactions energy: -358.360 where: short stacking energy: -127.406 Base-Backbone interact. energy: -0.579 local terms energy: -146.528268 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 4.908 (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: 9 Temperature: 1.000000 Total energy: -498.662365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.662365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.712419 (E_RNA) where: Base-Base interactions energy: -375.871 where: short stacking energy: -142.749 Base-Backbone interact. energy: 4.228 local terms energy: -133.070001 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -513.350164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.350164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.644658 (E_RNA) where: Base-Base interactions energy: -377.454 where: short stacking energy: -146.118 Base-Backbone interact. energy: -0.309 local terms energy: -141.881706 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 6.294 (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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -444.857862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.857862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.922401 (E_RNA) where: Base-Base interactions energy: -321.289 where: short stacking energy: -112.381 Base-Backbone interact. energy: 0.187 local terms energy: -132.820260 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.282804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.282804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.582003 (E_RNA) where: Base-Base interactions energy: -362.468 where: short stacking energy: -128.449 Base-Backbone interact. energy: -0.241 local terms energy: -136.872486 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -441.483673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.483673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.001716 (E_RNA) where: Base-Base interactions energy: -337.055 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.171 local terms energy: -106.776334 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -474.356521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.356521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.575393 (E_RNA) where: Base-Base interactions energy: -351.174 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.613 local terms energy: -130.481334 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -404.542092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.542092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.528783 (E_RNA) where: Base-Base interactions energy: -302.334 where: short stacking energy: -112.583 Base-Backbone interact. energy: -1.353 local terms energy: -109.841081 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 8.987 (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: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -444.607302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.607302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.434122 (E_RNA) where: Base-Base interactions energy: -337.928 where: short stacking energy: -121.955 Base-Backbone interact. energy: 0.432 local terms energy: -113.432291 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -511.294201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.294201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.677219 (E_RNA) where: Base-Base interactions energy: -375.603 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.014 local terms energy: -138.784688 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -513.905705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.905705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.736874 (E_RNA) where: Base-Base interactions energy: -379.761 where: short stacking energy: -144.422 Base-Backbone interact. energy: -0.440 local terms energy: -141.535965 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -516.515700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.515700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209382 (E_RNA) where: Base-Base interactions energy: -380.159 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.278 local terms energy: -138.772686 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.237 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: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -499.424845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.424845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.827208 (E_RNA) where: Base-Base interactions energy: -365.062 where: short stacking energy: -144.490 Base-Backbone interact. energy: -1.005 local terms energy: -142.759971 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 9.402 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -518.092992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.092992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.404150 (E_RNA) where: Base-Base interactions energy: -380.265 where: short stacking energy: -140.976 Base-Backbone interact. energy: 0.467 local terms energy: -139.606156 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 1.311 (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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -422.743409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.743409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.462069 (E_RNA) where: Base-Base interactions energy: -314.034 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.637 local terms energy: -116.790535 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -515.998692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.998692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.472265 (E_RNA) where: Base-Base interactions energy: -383.373 where: short stacking energy: -139.844 Base-Backbone interact. energy: 0.564 local terms energy: -136.663680 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -452.572856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.572856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.489896 (E_RNA) where: Base-Base interactions energy: -339.952 where: short stacking energy: -127.015 Base-Backbone interact. energy: -0.177 local terms energy: -120.360725 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 7.917 (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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -439.059666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.059666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.453273 (E_RNA) where: Base-Base interactions energy: -340.010 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.466 local terms energy: -108.976864 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -395.565438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.565438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.778549 (E_RNA) where: Base-Base interactions energy: -312.004 where: short stacking energy: -118.297 Base-Backbone interact. energy: 1.215 local terms energy: -92.989379 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -503.123751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.123751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.318762 (E_RNA) where: Base-Base interactions energy: -370.743 where: short stacking energy: -137.467 Base-Backbone interact. energy: 0.209 local terms energy: -137.785544 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -536.905022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.905022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.391021 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -150.801 Base-Backbone interact. energy: 0.908 local terms energy: -130.867563 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -38.979 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -508.138275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.138275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.613902 (E_RNA) where: Base-Base interactions energy: -381.149 where: short stacking energy: -143.251 Base-Backbone interact. energy: -1.091 local terms energy: -129.373987 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -34.788 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: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -513.926846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.926846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.007059 (E_RNA) where: Base-Base interactions energy: -370.343 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.450 local terms energy: -147.214118 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 4.080 (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: 11 Temperature: 1.100000 Total energy: -517.565394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.565394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.408304 (E_RNA) where: Base-Base interactions energy: -382.081 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.581 local terms energy: -139.746175 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -529.763901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.223750 (E_RNA) where: Base-Base interactions energy: -393.710 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.847 local terms energy: -136.666675 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -425.228325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.228325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.270529 (E_RNA) where: Base-Base interactions energy: -319.503 where: short stacking energy: -117.701 Base-Backbone interact. energy: -1.007 local terms energy: -116.759976 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 12.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -472.418147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.418147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.952740 (E_RNA) where: Base-Base interactions energy: -357.674 where: short stacking energy: -137.989 Base-Backbone interact. energy: -0.558 local terms energy: -120.720797 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 6.535 (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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -439.266013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.266013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.377075 (E_RNA) where: Base-Base interactions energy: -325.072 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.347 local terms energy: -120.958378 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -406.034256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.034256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.974962 (E_RNA) where: Base-Base interactions energy: -315.501 where: short stacking energy: -116.434 Base-Backbone interact. energy: 2.766 local terms energy: -99.239607 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -540.362391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.362391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.929831 (E_RNA) where: Base-Base interactions energy: -404.362 where: short stacking energy: -147.667 Base-Backbone interact. energy: -0.322 local terms energy: -138.245970 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -515.125702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.125702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981783 (E_RNA) where: Base-Base interactions energy: -380.851 where: short stacking energy: -134.438 Base-Backbone interact. energy: -0.007 local terms energy: -139.123218 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 4.856 (S_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: 12 Temperature: 1.000000 Total energy: -513.810084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.810084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.743343 (E_RNA) where: Base-Base interactions energy: -377.416 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.584 local terms energy: -142.743395 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -495.899479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.899479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.144302 (E_RNA) where: Base-Base interactions energy: -365.561 where: short stacking energy: -139.428 Base-Backbone interact. energy: -0.624 local terms energy: -136.654379 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -578.882106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.882106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.034907 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.000 local terms energy: -158.238406 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.042 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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -506.626571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.626571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.642879 (E_RNA) where: Base-Base interactions energy: -378.421 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.307 local terms energy: -131.914655 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -478.053901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.053901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.777021 (E_RNA) where: Base-Base interactions energy: -361.465 where: short stacking energy: -133.892 Base-Backbone interact. energy: 0.248 local terms energy: -123.559918 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -427.403006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.403006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.187933 (E_RNA) where: Base-Base interactions energy: -321.031 where: short stacking energy: -124.059 Base-Backbone interact. energy: -0.926 local terms energy: -116.231134 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 10.785 (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: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -456.814072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.814072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.742493 (E_RNA) where: Base-Base interactions energy: -337.137 where: short stacking energy: -132.196 Base-Backbone interact. energy: -0.191 local terms energy: -127.414186 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -39.174 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: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -427.836719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.836719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.345685 (E_RNA) where: Base-Base interactions energy: -313.244 where: short stacking energy: -109.772 Base-Backbone interact. energy: -0.132 local terms energy: -120.969040 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -563.201872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.201872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.374733 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.464 local terms energy: -152.764461 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -43.768 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: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -529.419134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.419134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.507066 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -140.739 Base-Backbone interact. energy: -0.323 local terms energy: -153.142263 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -517.007401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.007401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.209002 (E_RNA) where: Base-Base interactions energy: -372.150 where: short stacking energy: -140.925 Base-Backbone interact. energy: -1.040 local terms energy: -149.018892 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 5.202 (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: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -586.557451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.557451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821529 (E_RNA) where: Base-Base interactions energy: -437.397 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.001 local terms energy: -149.554094 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.264 (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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -501.739796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.739796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.267574 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -131.788 Base-Backbone interact. energy: -0.451 local terms energy: -126.345306 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -492.122380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.122380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.655443 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -134.936 Base-Backbone interact. energy: -0.352 local terms energy: -132.640134 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -503.888153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.888153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.379271 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -140.600 Base-Backbone interact. energy: -1.333 local terms energy: -135.010463 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -477.006672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.006672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.336906 (E_RNA) where: Base-Base interactions energy: -351.737 where: short stacking energy: -137.076 Base-Backbone interact. energy: 2.631 local terms energy: -132.230509 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -419.614654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.614654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.386995 (E_RNA) where: Base-Base interactions energy: -324.370 where: short stacking energy: -109.120 Base-Backbone interact. energy: -0.303 local terms energy: -99.713338 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -421.519662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.519662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.383138 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -119.285 Base-Backbone interact. energy: 0.308 local terms energy: -115.106606 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 7.863 (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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -565.255573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.041551 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.498 local terms energy: -149.440772 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -525.424858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.424858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.638882 (E_RNA) where: Base-Base interactions energy: -386.286 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.470 local terms energy: -145.883354 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -598.843290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.843290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082905 (E_RNA) where: Base-Base interactions energy: -442.927 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.003 local terms energy: -156.617479 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -511.596934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.596934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.649730 (E_RNA) where: Base-Base interactions energy: -381.087 where: short stacking energy: -145.512 Base-Backbone interact. energy: -0.043 local terms energy: -134.519500 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 4.053 (S_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: 14 Temperature: 1.100000 Total energy: -494.900223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.900223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.524832 (E_RNA) where: Base-Base interactions energy: -372.940 where: short stacking energy: -143.908 Base-Backbone interact. energy: -0.350 local terms energy: -130.234930 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -510.740309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.740309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.526333 (E_RNA) where: Base-Base interactions energy: -372.926 where: short stacking energy: -132.634 Base-Backbone interact. energy: -0.335 local terms energy: -138.265372 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -483.231704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.231704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.840742 (E_RNA) where: Base-Base interactions energy: -350.596 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.088 local terms energy: -136.157122 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -486.761120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.761120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.775626 (E_RNA) where: Base-Base interactions energy: -351.503 where: short stacking energy: -132.560 Base-Backbone interact. energy: -0.387 local terms energy: -140.885036 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 6.015 (S_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: 14 Temperature: 1.300000 Total energy: -433.764817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.764817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.075894 (E_RNA) where: Base-Base interactions energy: -330.420 where: short stacking energy: -125.037 Base-Backbone interact. energy: -0.781 local terms energy: -109.875201 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -31.326 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: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -405.895693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.895693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.073584 (E_RNA) where: Base-Base interactions energy: -311.074 where: short stacking energy: -110.995 Base-Backbone interact. energy: -0.566 local terms energy: -101.433863 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -563.472157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.472157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.229713 (E_RNA) where: Base-Base interactions energy: -413.455 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.137 local terms energy: -150.637632 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -39.368 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -594.230814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.230814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.559199 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.043 local terms energy: -163.878432 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.762 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: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -522.687321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.687321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.081973 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -154.089 Base-Backbone interact. energy: 0.486 local terms energy: -147.162578 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -514.163765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.163765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.083327 (E_RNA) where: Base-Base interactions energy: -384.087 where: short stacking energy: -138.108 Base-Backbone interact. energy: -1.126 local terms energy: -131.870401 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -42.704 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: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -503.782184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.782184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.538039 (E_RNA) where: Base-Base interactions energy: -369.730 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.538 local terms energy: -139.270110 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -479.265558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.265558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.307128 (E_RNA) where: Base-Base interactions energy: -347.335 where: short stacking energy: -132.221 Base-Backbone interact. energy: -0.070 local terms energy: -136.902860 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 5.042 (S_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: 15 Temperature: 1.200000 Total energy: -486.957158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.957158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.502137 (E_RNA) where: Base-Base interactions energy: -356.094 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.245 local terms energy: -133.163023 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -493.713867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.713867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.642393 (E_RNA) where: Base-Base interactions energy: -374.462 where: short stacking energy: -143.999 Base-Backbone interact. energy: 2.960 local terms energy: -130.140218 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 7.929 (S_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: 15 Temperature: 1.300000 Total energy: -437.177024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.177024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.843273 (E_RNA) where: Base-Base interactions energy: -327.857 where: short stacking energy: -110.959 Base-Backbone interact. energy: -0.469 local terms energy: -112.648286 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -417.584809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.584809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.507382 (E_RNA) where: Base-Base interactions energy: -311.162 where: short stacking energy: -113.754 Base-Backbone interact. energy: -0.368 local terms energy: -112.977381 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 6.923 (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: 16 Temperature: 0.900000 Total energy: -613.855052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.855052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.017323 (E_RNA) where: Base-Base interactions energy: -444.466 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.001 local terms energy: -171.944416 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -569.435473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.435473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.884016 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.356 local terms energy: -148.431179 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -40.990 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: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -526.606491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.606491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.032037 (E_RNA) where: Base-Base interactions energy: -390.090 where: short stacking energy: -152.454 Base-Backbone interact. energy: 0.041 local terms energy: -139.983700 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -505.714096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.714096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.147543 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.084 local terms energy: -131.914243 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -509.096635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.096635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.249493 (E_RNA) where: Base-Base interactions energy: -382.872 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.004 local terms energy: -129.374049 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 3.153 (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: 16 Temperature: 1.150000 Total energy: -486.691337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.691337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.703930 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -140.279 Base-Backbone interact. energy: -0.051 local terms energy: -141.086881 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -494.480118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.480118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.607914 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -144.081 Base-Backbone interact. energy: 0.227 local terms energy: -128.357154 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -471.694466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.694466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.059306 (E_RNA) where: Base-Base interactions energy: -339.310 where: short stacking energy: -128.029 Base-Backbone interact. energy: 1.533 local terms energy: -140.281775 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -421.757831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.757831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.594498 (E_RNA) where: Base-Base interactions energy: -327.819 where: short stacking energy: -113.338 Base-Backbone interact. energy: -0.437 local terms energy: -104.152124 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.814 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -422.156444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.156444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.844115 (E_RNA) where: Base-Base interactions energy: -306.924 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.183 local terms energy: -125.737193 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 10.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -601.994136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.994136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.148030 (E_RNA) where: Base-Base interactions energy: -448.652 where: short stacking energy: -175.699 Base-Backbone interact. energy: -0.004 local terms energy: -154.736853 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -574.220770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466218 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.431 local terms energy: -148.025904 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -524.306954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.306954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.587582 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -147.588 Base-Backbone interact. energy: 1.542 local terms energy: -153.690054 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -517.753551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.753551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.115168 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.132 local terms energy: -141.878658 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 3.362 (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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -510.219542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.219542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.348441 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -139.750 Base-Backbone interact. energy: -0.029 local terms energy: -138.473194 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -479.600725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.600725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.356504 (E_RNA) where: Base-Base interactions energy: -353.976 where: short stacking energy: -125.103 Base-Backbone interact. energy: -0.268 local terms energy: -129.112186 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -484.401893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.401893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.879560 (E_RNA) where: Base-Base interactions energy: -360.065 where: short stacking energy: -136.481 Base-Backbone interact. energy: -0.520 local terms energy: -130.294427 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -470.237275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.237275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.931905 (E_RNA) where: Base-Base interactions energy: -344.760 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.482 local terms energy: -131.833112 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -421.429534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.429534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.859678 (E_RNA) where: Base-Base interactions energy: -327.188 where: short stacking energy: -123.734 Base-Backbone interact. energy: -0.191 local terms energy: -101.481374 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -433.125672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.125672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.701178 (E_RNA) where: Base-Base interactions energy: -327.609 where: short stacking energy: -121.035 Base-Backbone interact. energy: -0.474 local terms energy: -113.618813 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -569.783912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.783912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.010131 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.312 local terms energy: -148.243678 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -40.561 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: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -602.779521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.779521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.122996 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.000 local terms energy: -164.508587 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -519.341342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.341342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.479503 (E_RNA) where: Base-Base interactions energy: -378.916 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.254 local terms energy: -144.309575 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -522.021412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.021412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.358370 (E_RNA) where: Base-Base interactions energy: -386.768 where: short stacking energy: -144.551 Base-Backbone interact. energy: 0.686 local terms energy: -141.276445 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -41.247 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: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -479.464522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.464522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.113293 (E_RNA) where: Base-Base interactions energy: -344.216 where: short stacking energy: -118.558 Base-Backbone interact. energy: 0.641 local terms energy: -139.537852 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -524.224932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.224932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.043343 (E_RNA) where: Base-Base interactions energy: -383.860 where: short stacking energy: -136.914 Base-Backbone interact. energy: 0.391 local terms energy: -142.215309 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -481.977410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.977410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.206865 (E_RNA) where: Base-Base interactions energy: -364.218 where: short stacking energy: -131.266 Base-Backbone interact. energy: -0.339 local terms energy: -125.649647 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 8.229 (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: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -481.127465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.127465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.079303 (E_RNA) where: Base-Base interactions energy: -353.793 where: short stacking energy: -139.511 Base-Backbone interact. energy: -1.280 local terms energy: -131.006063 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -36.024 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: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -432.020383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.020383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.626948 (E_RNA) where: Base-Base interactions energy: -326.490 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.406 local terms energy: -115.731462 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. 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: -429.202412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.202412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.333253 (E_RNA) where: Base-Base interactions energy: -314.100 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.452 local terms energy: -121.781357 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 7.131 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -577.772470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.772470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031816 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.338 local terms energy: -146.099554 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -42.080 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: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -599.665751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.665751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901013 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.001 local terms energy: -168.520316 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -522.807818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.807818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.454118 (E_RNA) where: Base-Base interactions energy: -390.096 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.411 local terms energy: -133.947227 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -525.022112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.022112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.167119 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.952 local terms energy: -146.479003 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -42.193 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: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -492.738537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.738537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.003866 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -134.028 Base-Backbone interact. energy: 1.754 local terms energy: -127.373576 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 3.265 (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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -486.998880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.998880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.204316 (E_RNA) where: Base-Base interactions energy: -360.386 where: short stacking energy: -132.427 Base-Backbone interact. energy: -0.557 local terms energy: -132.260853 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 6.205 (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: 19 Temperature: 1.200000 Total energy: -545.706046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.706046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.875963 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.079 local terms energy: -135.102516 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -40.539 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: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -461.326373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.326373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.485831 (E_RNA) where: Base-Base interactions energy: -341.604 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.992 local terms energy: -126.890126 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 8.159 (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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -462.905520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.905520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.157238 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.424 local terms energy: -118.179201 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. 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: -429.110637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.110637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.725011 (E_RNA) where: Base-Base interactions energy: -314.292 where: short stacking energy: -112.826 Base-Backbone interact. energy: -0.386 local terms energy: -122.046560 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 7.614 (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: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -596.885604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.885604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.109549 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.157 local terms energy: -158.698303 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -570.500491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.500491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.036524 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.434 local terms energy: -145.783851 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -42.800 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: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -528.091621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.091621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.379017 (E_RNA) where: Base-Base interactions energy: -389.052 where: short stacking energy: -141.823 Base-Backbone interact. energy: -0.109 local terms energy: -140.218531 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -43.770 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -534.422150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.422150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.245948 (E_RNA) where: Base-Base interactions energy: -400.326 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.094 local terms energy: -139.826514 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -484.164688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.164688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.950740 (E_RNA) where: Base-Base interactions energy: -347.331 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.073 local terms energy: -139.546094 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 2.786 (S_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: 20 Temperature: 1.150000 Total energy: -483.424659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.211816 (E_RNA) where: Base-Base interactions energy: -360.531 where: short stacking energy: -135.405 Base-Backbone interact. energy: -0.712 local terms energy: -126.969330 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 4.787 (S_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: -535.580509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.580509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.216089 (E_RNA) where: Base-Base interactions energy: -402.438 where: short stacking energy: -147.654 Base-Backbone interact. energy: 5.593 local terms energy: -139.370842 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -463.933327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.933327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.989514 (E_RNA) where: Base-Base interactions energy: -334.514 where: short stacking energy: -125.948 Base-Backbone interact. energy: -0.611 local terms energy: -135.864125 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -448.299334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.299334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.671489 (E_RNA) where: Base-Base interactions energy: -339.600 where: short stacking energy: -123.508 Base-Backbone interact. energy: -0.220 local terms energy: -113.851846 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -34.562 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: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -474.639751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.639751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.865626 (E_RNA) where: Base-Base interactions energy: -344.948 where: short stacking energy: -129.273 Base-Backbone interact. energy: -0.398 local terms energy: -135.907259 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -601.568470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.568470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871774 (E_RNA) where: Base-Base interactions energy: -447.515 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.003 local terms energy: -154.834082 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -569.081407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.081407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.845693 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.589 local terms energy: -152.392660 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -43.347 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: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -535.275275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.275275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.293603 (E_RNA) where: Base-Base interactions energy: -387.836 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.552 local terms energy: -150.905792 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -521.919658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.919658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.534159 (E_RNA) where: Base-Base interactions energy: -391.384 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.384 local terms energy: -134.766303 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -472.215952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.215952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.122541 (E_RNA) where: Base-Base interactions energy: -346.077 where: short stacking energy: -121.096 Base-Backbone interact. energy: -0.002 local terms energy: -130.044031 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -539.453947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.453947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317696 (E_RNA) where: Base-Base interactions energy: -395.134 where: short stacking energy: -146.247 Base-Backbone interact. energy: -0.051 local terms energy: -145.133268 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -484.264797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.264797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.007029 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.629 local terms energy: -124.566377 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -452.008046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.008046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.680092 (E_RNA) where: Base-Base interactions energy: -345.704 where: short stacking energy: -132.652 Base-Backbone interact. energy: -0.406 local terms energy: -115.570121 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -457.912332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.912332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.936445 (E_RNA) where: Base-Base interactions energy: -333.056 where: short stacking energy: -131.701 Base-Backbone interact. energy: -0.843 local terms energy: -130.038091 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 6.024 (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: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -456.657831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.657831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.645202 (E_RNA) where: Base-Base interactions energy: -349.356 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.727 local terms energy: -114.562072 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -612.063428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.063428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.414858 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.241 local terms energy: -166.548433 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -575.161450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.161450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.482096 (E_RNA) where: Base-Base interactions energy: -419.250 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.583 local terms energy: -155.649224 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -520.674551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.674551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.998741 (E_RNA) where: Base-Base interactions energy: -390.579 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.394 local terms energy: -134.026105 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -533.746970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.746970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.643304 (E_RNA) where: Base-Base interactions energy: -404.522 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.460 local terms energy: -129.661192 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -546.268771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.268771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.074916 (E_RNA) where: Base-Base interactions energy: -402.917 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.080 local terms energy: -144.077435 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -474.931624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.931624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.769298 (E_RNA) where: Base-Base interactions energy: -361.117 where: short stacking energy: -136.686 Base-Backbone interact. energy: 0.858 local terms energy: -120.509602 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -481.949391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.949391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.914153 (E_RNA) where: Base-Base interactions energy: -358.776 where: short stacking energy: -134.022 Base-Backbone interact. energy: 0.369 local terms energy: -128.507240 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -450.544797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.544797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.487900 (E_RNA) where: Base-Base interactions energy: -338.027 where: short stacking energy: -131.934 Base-Backbone interact. energy: -0.254 local terms energy: -122.206859 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -457.494095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.494095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.783881 (E_RNA) where: Base-Base interactions energy: -351.116 where: short stacking energy: -127.366 Base-Backbone interact. energy: -0.694 local terms energy: -113.973710 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -432.672928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.672928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.921915 (E_RNA) where: Base-Base interactions energy: -321.986 where: short stacking energy: -117.921 Base-Backbone interact. energy: 0.497 local terms energy: -116.432611 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 5.249 (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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -609.852348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.852348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.911663 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.001 local terms energy: -173.296655 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -588.527264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.527264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838014 (E_RNA) where: Base-Base interactions energy: -430.246 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.401 local terms energy: -158.190269 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -42.880 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: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -525.551363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.551363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.987310 (E_RNA) where: Base-Base interactions energy: -392.667 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.564 local terms energy: -139.756133 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -560.301400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.301400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.722051 (E_RNA) where: Base-Base interactions energy: -421.320 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.003 local terms energy: -139.399423 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -524.802675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.802675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.640416 (E_RNA) where: Base-Base interactions energy: -377.070 where: short stacking energy: -137.618 Base-Backbone interact. energy: 0.493 local terms energy: -149.063980 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -497.173937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.173937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.394795 (E_RNA) where: Base-Base interactions energy: -372.741 where: short stacking energy: -144.866 Base-Backbone interact. energy: -1.061 local terms energy: -127.592983 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 4.221 (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: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -465.687023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.687023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.337032 (E_RNA) where: Base-Base interactions energy: -343.443 where: short stacking energy: -122.321 Base-Backbone interact. energy: -0.026 local terms energy: -126.868194 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -463.117726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.117726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.394745 (E_RNA) where: Base-Base interactions energy: -347.067 where: short stacking energy: -137.636 Base-Backbone interact. energy: -0.649 local terms energy: -131.479894 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 15.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -440.015362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.015362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.274706 (E_RNA) where: Base-Base interactions energy: -325.644 where: short stacking energy: -125.576 Base-Backbone interact. energy: -0.565 local terms energy: -125.066367 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -434.463575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.463575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.982710 (E_RNA) where: Base-Base interactions energy: -316.179 where: short stacking energy: -113.261 Base-Backbone interact. energy: -0.013 local terms energy: -121.790563 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -605.978588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.978588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.144215 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.010 local terms energy: -171.260394 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -585.127717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.127717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410845 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.478 local terms energy: -157.880237 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -43.756 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: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -566.087235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.627817 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.042 local terms energy: -148.330434 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -501.428910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.428910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.638265 (E_RNA) where: Base-Base interactions energy: -366.371 where: short stacking energy: -142.133 Base-Backbone interact. energy: -1.763 local terms energy: -144.503586 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 11.209 (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: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -491.771976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.771976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.345564 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -137.664 Base-Backbone interact. energy: -1.026 local terms energy: -132.026045 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 5.574 (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: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -523.118859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.118859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.106105 (E_RNA) where: Base-Base interactions energy: -387.447 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.185 local terms energy: -140.474730 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -479.117757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.117757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.366515 (E_RNA) where: Base-Base interactions energy: -351.040 where: short stacking energy: -132.248 Base-Backbone interact. energy: -0.353 local terms energy: -138.263456 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -455.587504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.587504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.387590 (E_RNA) where: Base-Base interactions energy: -333.248 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.281 local terms energy: -125.858977 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -455.659571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.659571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.537221 (E_RNA) where: Base-Base interactions energy: -336.533 where: short stacking energy: -126.205 Base-Backbone interact. energy: -0.245 local terms energy: -123.759036 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -440.239112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.239112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.442951 (E_RNA) where: Base-Base interactions energy: -326.766 where: short stacking energy: -125.825 Base-Backbone interact. energy: 1.253 local terms energy: -123.930263 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 9.204 (S_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: 25 Temperature: 0.900000 Total energy: -603.733864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.964068 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.291 local terms energy: -166.862217 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -588.161031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.161031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.216477 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.340 local terms energy: -152.399104 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -567.949168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.949168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.088378 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -156.310 Base-Backbone interact. energy: -1.892 local terms energy: -150.242807 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -509.227654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.227654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.744858 (E_RNA) where: Base-Base interactions energy: -378.015 where: short stacking energy: -143.372 Base-Backbone interact. energy: -0.503 local terms energy: -137.226445 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 6.517 (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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -498.049972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.049972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.134260 (E_RNA) where: Base-Base interactions energy: -362.596 where: short stacking energy: -138.589 Base-Backbone interact. energy: -1.004 local terms energy: -140.533656 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -475.595636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.595636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.347862 (E_RNA) where: Base-Base interactions energy: -350.116 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.456 local terms energy: -133.923157 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -513.462653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.462653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.442808 (E_RNA) where: Base-Base interactions energy: -375.803 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.498 local terms energy: -139.141743 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -459.025566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.025566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.417210 (E_RNA) where: Base-Base interactions energy: -344.290 where: short stacking energy: -123.728 Base-Backbone interact. energy: 0.541 local terms energy: -121.667703 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -442.408188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.408188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.197290 (E_RNA) where: Base-Base interactions energy: -323.138 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.062 local terms energy: -123.997548 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 4.789 (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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -438.567720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.567720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.063355 (E_RNA) where: Base-Base interactions energy: -310.572 where: short stacking energy: -121.054 Base-Backbone interact. energy: -0.555 local terms energy: -134.935707 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -603.344515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.344515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.619786 (E_RNA) where: Base-Base interactions energy: -446.705 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.043 local terms energy: -156.872427 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.804 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: 26 Temperature: 0.950000 Total energy: -607.667382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.667382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.165507 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.004 local terms energy: -171.229119 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -574.685562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.685562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275553 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.541 local terms energy: -151.045945 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -45.085 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: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -518.943095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.943095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.149976 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -149.019 Base-Backbone interact. energy: -1.036 local terms energy: -130.297134 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -498.789814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.789814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.018376 (E_RNA) where: Base-Base interactions energy: -364.952 where: short stacking energy: -130.618 Base-Backbone interact. energy: 0.127 local terms energy: -138.192918 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -474.192157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.192157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.203534 (E_RNA) where: Base-Base interactions energy: -357.275 where: short stacking energy: -134.198 Base-Backbone interact. energy: -1.381 local terms energy: -123.656979 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -524.546990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.546990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.883344 (E_RNA) where: Base-Base interactions energy: -393.127 where: short stacking energy: -145.953 Base-Backbone interact. energy: -1.279 local terms energy: -134.476864 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 4.336 (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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -470.521767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.521767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.812445 (E_RNA) where: Base-Base interactions energy: -344.773 where: short stacking energy: -123.489 Base-Backbone interact. energy: 0.373 local terms energy: -130.412582 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -37.162 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: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -436.111006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.111006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.177310 (E_RNA) where: Base-Base interactions energy: -317.410 where: short stacking energy: -119.343 Base-Backbone interact. energy: 3.592 local terms energy: -128.359484 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -451.186846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.186846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.782283 (E_RNA) where: Base-Base interactions energy: -342.541 where: short stacking energy: -120.324 Base-Backbone interact. energy: -0.502 local terms energy: -111.739042 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -31.823 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: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -604.672617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.672617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.881601 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.007 local terms energy: -161.782362 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.379 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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -581.166978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.166978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539955 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.399 local terms energy: -146.677616 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -601.027170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.027170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.543784 (E_RNA) where: Base-Base interactions energy: -439.268 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.000 local terms energy: -162.275534 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -48.552 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: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -507.861884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.861884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.298464 (E_RNA) where: Base-Base interactions energy: -376.754 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.222 local terms energy: -137.893722 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -518.739150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.739150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.733765 (E_RNA) where: Base-Base interactions energy: -381.396 where: short stacking energy: -142.747 Base-Backbone interact. energy: -1.044 local terms energy: -142.293504 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -515.489576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.489576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.990828 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -143.520 Base-Backbone interact. energy: -0.026 local terms energy: -133.735454 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 6.501 (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: 27 Temperature: 1.200000 Total energy: -492.476873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.476873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.358679 (E_RNA) where: Base-Base interactions energy: -365.948 where: short stacking energy: -145.271 Base-Backbone interact. energy: -1.277 local terms energy: -132.133500 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 6.882 (S_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: 27 Temperature: 1.250000 Total energy: -441.204411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.204411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.849270 (E_RNA) where: Base-Base interactions energy: -313.573 where: short stacking energy: -122.685 Base-Backbone interact. energy: -0.024 local terms energy: -132.253106 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -450.906199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.906199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.225059 (E_RNA) where: Base-Base interactions energy: -348.773 where: short stacking energy: -125.694 Base-Backbone interact. energy: -0.326 local terms energy: -111.291184 where: bonds (distance) C4'-P energy: -7.624 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -448.822998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.822998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.985404 (E_RNA) where: Base-Base interactions energy: -327.797 where: short stacking energy: -122.349 Base-Backbone interact. energy: -0.408 local terms energy: -128.780789 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -601.828012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.828012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.255988 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.281 local terms energy: -164.115360 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -583.525952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.525952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.794127 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -166.294 Base-Backbone interact. energy: -1.116 local terms energy: -152.855755 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -594.023103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282967 (E_RNA) where: Base-Base interactions energy: -444.041 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.004 local terms energy: -150.803884 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -510.901286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.901286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.705374 (E_RNA) where: Base-Base interactions energy: -373.940 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.273 local terms energy: -143.492056 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -561.490652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.490652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.626336 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.697 local terms energy: -135.322835 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -512.023137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.023137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.951992 (E_RNA) where: Base-Base interactions energy: -386.707 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.619 local terms energy: -128.625578 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -477.514148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.514148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.711696 (E_RNA) where: Base-Base interactions energy: -359.022 where: short stacking energy: -131.474 Base-Backbone interact. energy: -0.584 local terms energy: -123.801967 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -438.467044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.467044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.926596 (E_RNA) where: Base-Base interactions energy: -324.318 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.158 local terms energy: -118.451355 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 4.460 (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: 28 Temperature: 1.300000 Total energy: -468.332748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.332748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.940942 (E_RNA) where: Base-Base interactions energy: -356.675 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.124 local terms energy: -118.141421 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -32.903 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: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -455.071159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.071159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.977951 (E_RNA) where: Base-Base interactions energy: -340.750 where: short stacking energy: -124.901 Base-Backbone interact. energy: -0.663 local terms energy: -117.121532 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -605.417511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.417511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.567010 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -170.365 Base-Backbone interact. energy: -0.083 local terms energy: -164.531353 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -603.023541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.023541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.326662 (E_RNA) where: Base-Base interactions energy: -435.564 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.001 local terms energy: -169.235442 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -577.005591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.005591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530905 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.190 local terms energy: -155.236213 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -569.300137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.300137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.990683 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.399 local terms energy: -147.199150 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -44.284 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: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -494.696549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.696549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.797889 (E_RNA) where: Base-Base interactions energy: -376.194 where: short stacking energy: -128.004 Base-Backbone interact. energy: 1.419 local terms energy: -125.022504 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -31.808 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -494.829169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.829169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.267246 (E_RNA) where: Base-Base interactions energy: -358.908 where: short stacking energy: -129.647 Base-Backbone interact. energy: -0.669 local terms energy: -138.689826 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 3.438 (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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -476.076923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.076923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.136111 (E_RNA) where: Base-Base interactions energy: -352.812 where: short stacking energy: -137.711 Base-Backbone interact. energy: -1.421 local terms energy: -128.902894 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -485.823060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.823060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.219064 (E_RNA) where: Base-Base interactions energy: -346.621 where: short stacking energy: -136.533 Base-Backbone interact. energy: -1.760 local terms energy: -141.837825 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -436.580080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.580080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.493841 (E_RNA) where: Base-Base interactions energy: -325.213 where: short stacking energy: -119.866 Base-Backbone interact. energy: 0.135 local terms energy: -116.416163 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 4.914 (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: 29 Temperature: 1.350000 Total energy: -448.630636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.630636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.114117 (E_RNA) where: Base-Base interactions energy: -334.961 where: short stacking energy: -124.349 Base-Backbone interact. energy: 0.697 local terms energy: -120.699820 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -608.213690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.213690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.511433 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.001 local terms energy: -166.047990 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -601.569691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.569691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670792 (E_RNA) where: Base-Base interactions energy: -446.656 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.001 local terms energy: -155.013322 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -581.862352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.862352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180437 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.706 local terms energy: -156.025126 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -47.018 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: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -555.146060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.146060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332518 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.113 local terms energy: -133.170610 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -489.919214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.919214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.827106 (E_RNA) where: Base-Base interactions energy: -354.254 where: short stacking energy: -136.100 Base-Backbone interact. energy: -1.580 local terms energy: -139.993863 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -486.914383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.914383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.737436 (E_RNA) where: Base-Base interactions energy: -358.288 where: short stacking energy: -135.088 Base-Backbone interact. energy: -0.860 local terms energy: -138.589687 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -480.320855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.320855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.690383 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.123 local terms energy: -118.051111 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 3.370 (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: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -468.561193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.561193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.089967 (E_RNA) where: Base-Base interactions energy: -351.483 where: short stacking energy: -131.990 Base-Backbone interact. energy: -0.113 local terms energy: -122.493486 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 5.529 (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: 30 Temperature: 1.300000 Total energy: -459.866201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.866201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.438863 (E_RNA) where: Base-Base interactions energy: -356.189 where: short stacking energy: -133.177 Base-Backbone interact. energy: -0.152 local terms energy: -109.096913 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -34.077 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: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -419.723625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.723625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.874493 (E_RNA) where: Base-Base interactions energy: -327.344 where: short stacking energy: -113.262 Base-Backbone interact. energy: 8.704 local terms energy: -108.234427 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -607.138319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.138319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.397691 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.001 local terms energy: -171.681923 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.090 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -602.034037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.430267 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.042 local terms energy: -167.808333 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -571.814203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.814203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.040122 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.279 local terms energy: -151.749328 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -45.916 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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -551.907132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.907132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.362929 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.800 local terms energy: -136.052563 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -501.238586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.238586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.243511 (E_RNA) where: Base-Base interactions energy: -376.669 where: short stacking energy: -136.640 Base-Backbone interact. energy: -1.417 local terms energy: -128.157485 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -502.397529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.397529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.658660 (E_RNA) where: Base-Base interactions energy: -365.050 where: short stacking energy: -140.871 Base-Backbone interact. energy: -0.657 local terms energy: -144.034389 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -479.594574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.594574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.405713 (E_RNA) where: Base-Base interactions energy: -355.986 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.265 local terms energy: -128.153927 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -452.019058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.019058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.085734 (E_RNA) where: Base-Base interactions energy: -333.300 where: short stacking energy: -123.985 Base-Backbone interact. energy: 6.270 local terms energy: -135.055184 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 10.067 (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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -481.126509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.126509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.087799 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -140.372 Base-Backbone interact. energy: 0.454 local terms energy: -127.517284 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -397.320735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.320735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.224219 (E_RNA) where: Base-Base interactions energy: -300.770 where: short stacking energy: -111.631 Base-Backbone interact. energy: -0.338 local terms energy: -104.116400 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -610.829252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.829252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.086522 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.003 local terms energy: -172.969957 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -52.343 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: 32 Temperature: 0.950000 Total energy: -597.858517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.858517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357118 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -174.416 Base-Backbone interact. energy: -0.079 local terms energy: -156.857383 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -554.581515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.581515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.074757 (E_RNA) where: Base-Base interactions energy: -408.006 where: short stacking energy: -149.615 Base-Backbone interact. energy: -0.374 local terms energy: -146.694220 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -578.686028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.686028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.377203 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.676 local terms energy: -157.486337 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -47.711 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: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -498.441578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.441578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.498189 (E_RNA) where: Base-Base interactions energy: -370.048 where: short stacking energy: -142.040 Base-Backbone interact. energy: 1.491 local terms energy: -136.641517 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -499.948963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.948963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.021640 (E_RNA) where: Base-Base interactions energy: -363.820 where: short stacking energy: -135.768 Base-Backbone interact. energy: -1.641 local terms energy: -139.560440 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 5.073 (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: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -465.850599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.850599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.067312 (E_RNA) where: Base-Base interactions energy: -353.576 where: short stacking energy: -134.570 Base-Backbone interact. energy: 0.784 local terms energy: -120.275126 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -480.517759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.517759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.995111 (E_RNA) where: Base-Base interactions energy: -354.835 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.220 local terms energy: -129.940270 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -485.307131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.307131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.365702 (E_RNA) where: Base-Base interactions energy: -362.048 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.231 local terms energy: -125.287598 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -405.057809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.057809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.245313 (E_RNA) where: Base-Base interactions energy: -314.028 where: short stacking energy: -105.188 Base-Backbone interact. energy: 0.134 local terms energy: -96.351091 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -609.504129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.504129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.664002 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.041 local terms energy: -165.744654 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -51.083 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -606.157269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.157269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.596520 (E_RNA) where: Base-Base interactions energy: -440.802 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.002 local terms energy: -165.792365 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -563.324857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.324857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.774792 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.418 local terms energy: -146.136873 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -504.248159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.248159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.114517 (E_RNA) where: Base-Base interactions energy: -374.669 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.340 local terms energy: -136.521528 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -557.994482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.994482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.306385 (E_RNA) where: Base-Base interactions energy: -419.145 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.547 local terms energy: -138.614460 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -470.712907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.712907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.054584 (E_RNA) where: Base-Base interactions energy: -351.814 where: short stacking energy: -136.158 Base-Backbone interact. energy: -0.507 local terms energy: -125.734007 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 7.342 (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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -484.187427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.187427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.023959 (E_RNA) where: Base-Base interactions energy: -361.856 where: short stacking energy: -133.617 Base-Backbone interact. energy: -1.235 local terms energy: -126.932604 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -476.915523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.915523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.506553 (E_RNA) where: Base-Base interactions energy: -345.765 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.194 local terms energy: -133.548349 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -35.601 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: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -471.372099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.372099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.384688 (E_RNA) where: Base-Base interactions energy: -365.677 where: short stacking energy: -147.078 Base-Backbone interact. energy: 0.319 local terms energy: -111.026777 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 5.013 (S_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: 33 Temperature: 1.350000 Total energy: -425.591353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.591353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.445542 (E_RNA) where: Base-Base interactions energy: -321.020 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.027 local terms energy: -113.399190 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -605.718425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.718425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.860607 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.004 local terms energy: -165.594900 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -604.997058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.997058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.224048 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.006 local terms energy: -168.895356 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -570.566025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.566025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.061945 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.005 local terms energy: -150.202469 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -45.493 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: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -509.345288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.628473 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -152.982 Base-Backbone interact. energy: -0.338 local terms energy: -131.209508 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -562.654790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.654790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.869694 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.333 local terms energy: -144.911183 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -471.153523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.153523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.524668 (E_RNA) where: Base-Base interactions energy: -340.007 where: short stacking energy: -122.050 Base-Backbone interact. energy: 0.077 local terms energy: -140.825493 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -496.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.855452 (E_RNA) where: Base-Base interactions energy: -372.428 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.011 local terms energy: -127.416664 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -463.940319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.940319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.387330 (E_RNA) where: Base-Base interactions energy: -347.119 where: short stacking energy: -132.288 Base-Backbone interact. energy: -1.226 local terms energy: -127.042362 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 11.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -468.630528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.630528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.401037 (E_RNA) where: Base-Base interactions energy: -347.080 where: short stacking energy: -132.510 Base-Backbone interact. energy: -0.107 local terms energy: -125.213837 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -431.635025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.635025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.076764 (E_RNA) where: Base-Base interactions energy: -320.627 where: short stacking energy: -110.485 Base-Backbone interact. energy: -0.076 local terms energy: -117.373154 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 6.442 (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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -606.518044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.518044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.689523 (E_RNA) where: Base-Base interactions energy: -450.164 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.001 local terms energy: -157.670935 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -601.221172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.221172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376171 (E_RNA) where: Base-Base interactions energy: -442.548 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.332 local terms energy: -159.528745 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -565.977140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.977140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.516241 (E_RNA) where: Base-Base interactions energy: -415.734 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.003 local terms energy: -150.779635 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -568.566939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.566939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805555 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.257 local terms energy: -152.494810 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -502.453292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.453292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.412804 (E_RNA) where: Base-Base interactions energy: -379.236 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.870 local terms energy: -130.306803 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -515.567118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.567118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.987093 (E_RNA) where: Base-Base interactions energy: -387.247 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.452 local terms energy: -129.288052 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -476.595709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.595709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.680199 (E_RNA) where: Base-Base interactions energy: -343.977 where: short stacking energy: -127.594 Base-Backbone interact. energy: -0.656 local terms energy: -138.452933 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 6.084 (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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -489.983168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.983168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.475982 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -137.603 Base-Backbone interact. energy: -0.234 local terms energy: -116.259792 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -451.887668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.887668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.061173 (E_RNA) where: Base-Base interactions energy: -333.329 where: short stacking energy: -122.247 Base-Backbone interact. energy: 0.050 local terms energy: -124.781318 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 6.174 (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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -417.759097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.759097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.121583 (E_RNA) where: Base-Base interactions energy: -310.889 where: short stacking energy: -112.786 Base-Backbone interact. energy: -0.049 local terms energy: -111.182918 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -33.943 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: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -611.832569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.832569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.900530 (E_RNA) where: Base-Base interactions energy: -447.793 where: short stacking energy: -175.969 Base-Backbone interact. energy: -0.004 local terms energy: -164.103258 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -50.673 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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -599.348507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.398526 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.292 local terms energy: -158.091880 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -577.777981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.922370 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.331 local terms energy: -155.544522 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -555.333181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.333181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.748751 (E_RNA) where: Base-Base interactions energy: -406.083 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.649 local terms energy: -149.017076 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -534.682428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.682428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.425862 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.454 local terms energy: -133.174522 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -474.526676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.526676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.026299 (E_RNA) where: Base-Base interactions energy: -364.362 where: short stacking energy: -140.842 Base-Backbone interact. energy: 2.534 local terms energy: -120.198251 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 7.500 (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: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -501.227742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.227742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.258809 (E_RNA) where: Base-Base interactions energy: -368.962 where: short stacking energy: -139.085 Base-Backbone interact. energy: 0.165 local terms energy: -134.462006 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -459.150757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.150757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.045561 (E_RNA) where: Base-Base interactions energy: -340.439 where: short stacking energy: -127.544 Base-Backbone interact. energy: -0.142 local terms energy: -124.465426 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 5.895 (S_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: 36 Temperature: 1.300000 Total energy: -429.729674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.729674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.315778 (E_RNA) where: Base-Base interactions energy: -327.199 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.367 local terms energy: -107.749716 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 5.586 (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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -422.616055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.616055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.426201 (E_RNA) where: Base-Base interactions energy: -330.715 where: short stacking energy: -116.937 Base-Backbone interact. energy: -0.109 local terms energy: -95.603008 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -10.576 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 3.810 (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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -606.541835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.541835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.763923 (E_RNA) where: Base-Base interactions energy: -440.529 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.000 local terms energy: -166.639793 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -591.012981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.012981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.557052 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.339 local terms energy: -157.027874 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -45.173 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: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -593.099166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.099166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.151082 (E_RNA) where: Base-Base interactions energy: -446.703 where: short stacking energy: -169.546 Base-Backbone interact. energy: 0.086 local terms energy: -147.222427 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -561.194120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.194120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.588746 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.014 local terms energy: -148.409341 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -523.615954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.615954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.428169 (E_RNA) where: Base-Base interactions energy: -381.071 where: short stacking energy: -135.500 Base-Backbone interact. energy: -1.293 local terms energy: -142.064231 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -37.189 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -529.069467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.069467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.769832 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -142.051 Base-Backbone interact. energy: 1.350 local terms energy: -135.399308 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -41.862 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: 37 Temperature: 1.200000 Total energy: -477.518790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.518790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.405950 (E_RNA) where: Base-Base interactions energy: -346.054 where: short stacking energy: -126.523 Base-Backbone interact. energy: -0.270 local terms energy: -141.081994 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 9.887 (S_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: 37 Temperature: 1.250000 Total energy: -439.463746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.463746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.889488 (E_RNA) where: Base-Base interactions energy: -327.826 where: short stacking energy: -121.056 Base-Backbone interact. energy: -0.858 local terms energy: -116.205703 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -437.940146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.940146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.440483 (E_RNA) where: Base-Base interactions energy: -323.464 where: short stacking energy: -124.291 Base-Backbone interact. energy: -0.400 local terms energy: -120.576013 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -421.342750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.342750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.104576 (E_RNA) where: Base-Base interactions energy: -317.543 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.033 local terms energy: -111.528347 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 7.762 (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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -606.060631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.060631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.439558 (E_RNA) where: Base-Base interactions energy: -438.516 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.004 local terms energy: -167.918996 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.585 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: 38 Temperature: 0.950000 Total energy: -580.979046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.979046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092155 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.329 local terms energy: -154.440530 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -47.853 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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -573.189987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.189987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.444139 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.047 local terms energy: -144.620191 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -584.744960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049448 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.157 local terms energy: -155.606596 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -530.795987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.795987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.955816 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -142.572 Base-Backbone interact. energy: -1.227 local terms energy: -136.590371 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -515.925684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.925684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.616638 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -142.908 Base-Backbone interact. energy: 0.937 local terms energy: -135.779846 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -37.653 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: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -450.093639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.093639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.205109 (E_RNA) where: Base-Base interactions energy: -319.087 where: short stacking energy: -122.993 Base-Backbone interact. energy: -0.848 local terms energy: -136.271094 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -431.060576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.060576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.274282 (E_RNA) where: Base-Base interactions energy: -326.180 where: short stacking energy: -121.356 Base-Backbone interact. energy: -1.175 local terms energy: -115.919860 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 12.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -434.912338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.912338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.066640 (E_RNA) where: Base-Base interactions energy: -312.518 where: short stacking energy: -108.954 Base-Backbone interact. energy: -0.117 local terms energy: -127.432117 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -388.057547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.057547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.595513 (E_RNA) where: Base-Base interactions energy: -287.746 where: short stacking energy: -110.842 Base-Backbone interact. energy: 1.001 local terms energy: -114.850364 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 13.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -607.806378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.806378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.161039 (E_RNA) where: Base-Base interactions energy: -445.513 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.122 local terms energy: -162.928351 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -578.796644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.796644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145132 (E_RNA) where: Base-Base interactions energy: -426.303 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.322 local terms energy: -152.520310 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -570.280270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.280270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743936 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.002 local terms energy: -156.293716 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -46.269 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -584.912112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.912112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.147433 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.025 local terms energy: -155.937183 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -50.635 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: 39 Temperature: 1.100000 Total energy: -515.584723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.584723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.806375 (E_RNA) where: Base-Base interactions energy: -370.018 where: short stacking energy: -124.918 Base-Backbone interact. energy: -0.843 local terms energy: -145.945363 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -523.273721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.273721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.059936 (E_RNA) where: Base-Base interactions energy: -378.904 where: short stacking energy: -137.897 Base-Backbone interact. energy: -0.654 local terms energy: -145.501561 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -457.123656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.123656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.205968 (E_RNA) where: Base-Base interactions energy: -342.405 where: short stacking energy: -122.864 Base-Backbone interact. energy: -0.108 local terms energy: -119.693377 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 5.082 (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: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -463.400768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.400768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.161194 (E_RNA) where: Base-Base interactions energy: -327.219 where: short stacking energy: -123.706 Base-Backbone interact. energy: -0.225 local terms energy: -141.717371 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -431.102463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.102463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.246713 (E_RNA) where: Base-Base interactions energy: -318.759 where: short stacking energy: -114.875 Base-Backbone interact. energy: -1.324 local terms energy: -116.163633 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 5.144 (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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -382.853328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.853328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.581167 (E_RNA) where: Base-Base interactions energy: -289.396 where: short stacking energy: -117.400 Base-Backbone interact. energy: -0.032 local terms energy: -103.153810 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 9.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -606.855421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.855421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.215388 (E_RNA) where: Base-Base interactions energy: -444.307 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.003 local terms energy: -162.905688 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -575.504671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.504671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659794 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.321 local terms energy: -144.587265 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -590.073665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.635614 (E_RNA) where: Base-Base interactions energy: -433.737 where: short stacking energy: -167.202 Base-Backbone interact. energy: 0.458 local terms energy: -157.481716 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -562.513506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.513506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.130173 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.307 local terms energy: -147.080165 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -529.718851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.718851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.176845 (E_RNA) where: Base-Base interactions energy: -388.687 where: short stacking energy: -143.317 Base-Backbone interact. energy: 0.691 local terms energy: -145.180783 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -509.060814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.060814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.968543 (E_RNA) where: Base-Base interactions energy: -380.013 where: short stacking energy: -138.965 Base-Backbone interact. energy: 0.435 local terms energy: -130.390577 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -464.100290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.100290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.360239 (E_RNA) where: Base-Base interactions energy: -333.968 where: short stacking energy: -124.976 Base-Backbone interact. energy: -0.202 local terms energy: -135.190766 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -442.705178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.705178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.966269 (E_RNA) where: Base-Base interactions energy: -327.316 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.038 local terms energy: -122.612418 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 7.261 (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: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -429.608431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.608431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.802005 (E_RNA) where: Base-Base interactions energy: -302.957 where: short stacking energy: -111.536 Base-Backbone interact. energy: 0.060 local terms energy: -138.677972 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 11.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -393.550033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.550033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.166528 (E_RNA) where: Base-Base interactions energy: -291.254 where: short stacking energy: -111.625 Base-Backbone interact. energy: -1.285 local terms energy: -112.627274 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 11.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -608.178992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.178992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.202734 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.006 local terms energy: -170.763363 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -593.924762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.042844 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.001 local terms energy: -152.409672 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.389 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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -567.508718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.508718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641085 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.743 local terms energy: -140.670051 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -573.708172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.708172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.901674 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.085 local terms energy: -147.462372 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -48.624 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -525.286666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.286666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.104744 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -144.224 Base-Backbone interact. energy: 2.422 local terms energy: -148.808361 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -33.702 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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -456.228102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.228102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.515463 (E_RNA) where: Base-Base interactions energy: -338.303 where: short stacking energy: -115.049 Base-Backbone interact. energy: -2.044 local terms energy: -120.168657 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -512.715816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.715816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.190052 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -146.491 Base-Backbone interact. energy: 0.717 local terms energy: -128.120852 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -443.496548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.496548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.642624 (E_RNA) where: Base-Base interactions energy: -326.305 where: short stacking energy: -126.346 Base-Backbone interact. energy: -0.889 local terms energy: -126.448246 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 10.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -459.001797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.001797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.194159 (E_RNA) where: Base-Base interactions energy: -352.946 where: short stacking energy: -125.855 Base-Backbone interact. energy: 0.095 local terms energy: -109.343837 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -35.284 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: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -396.317399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.317399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.138485 (E_RNA) where: Base-Base interactions energy: -301.960 where: short stacking energy: -111.437 Base-Backbone interact. energy: -0.373 local terms energy: -110.806078 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 16.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -609.462008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.462008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.036680 (E_RNA) where: Base-Base interactions energy: -447.547 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.157 local terms energy: -162.478802 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -591.140799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.140799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.457585 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.001 local terms energy: -151.996078 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -575.675369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.675369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963606 (E_RNA) where: Base-Base interactions energy: -434.696 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.013 local terms energy: -141.253720 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -560.781763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013141 (E_RNA) where: Base-Base interactions energy: -428.875 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.341 local terms energy: -131.797655 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -509.251229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.251229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.379112 (E_RNA) where: Base-Base interactions energy: -372.939 where: short stacking energy: -140.383 Base-Backbone interact. energy: 0.788 local terms energy: -138.228879 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -486.195627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.195627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.226576 (E_RNA) where: Base-Base interactions energy: -371.034 where: short stacking energy: -130.370 Base-Backbone interact. energy: 1.532 local terms energy: -121.724856 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -495.973733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.973733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.057802 (E_RNA) where: Base-Base interactions energy: -375.214 where: short stacking energy: -139.530 Base-Backbone interact. energy: 3.408 local terms energy: -125.251607 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -431.054705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.054705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.926472 (E_RNA) where: Base-Base interactions energy: -325.025 where: short stacking energy: -112.181 Base-Backbone interact. energy: -0.897 local terms energy: -111.004499 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -465.916024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.916024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.385950 (E_RNA) where: Base-Base interactions energy: -353.320 where: short stacking energy: -134.115 Base-Backbone interact. energy: 0.667 local terms energy: -115.732844 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -382.890999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.890999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.618358 (E_RNA) where: Base-Base interactions energy: -281.238 where: short stacking energy: -112.195 Base-Backbone interact. energy: -0.609 local terms energy: -112.771323 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 11.727 (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: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -606.990312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.990312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.302614 (E_RNA) where: Base-Base interactions energy: -439.462 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.000 local terms energy: -168.055905 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -591.543792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.543792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006612 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.157 local terms energy: -153.023035 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -583.746203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.746203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.975537 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.202 local terms energy: -155.568859 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -574.387564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.387564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466859 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.320 local terms energy: -155.578793 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -522.480619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.480619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.774569 (E_RNA) where: Base-Base interactions energy: -383.036 where: short stacking energy: -143.448 Base-Backbone interact. energy: 0.874 local terms energy: -141.612842 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -524.971274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.971274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.283435 (E_RNA) where: Base-Base interactions energy: -387.504 where: short stacking energy: -144.266 Base-Backbone interact. energy: 2.623 local terms energy: -140.402676 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -37.032 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -459.460538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.460538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.344651 (E_RNA) where: Base-Base interactions energy: -343.685 where: short stacking energy: -121.110 Base-Backbone interact. energy: -0.146 local terms energy: -117.513886 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -489.724551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.724551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.037708 (E_RNA) where: Base-Base interactions energy: -366.910 where: short stacking energy: -138.352 Base-Backbone interact. energy: -0.185 local terms energy: -126.942169 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 4.313 (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: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -435.914147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.914147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.279101 (E_RNA) where: Base-Base interactions energy: -326.436 where: short stacking energy: -131.968 Base-Backbone interact. energy: -0.060 local terms energy: -123.783707 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 14.365 (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: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -412.113768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.113768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.538949 (E_RNA) where: Base-Base interactions energy: -311.597 where: short stacking energy: -117.458 Base-Backbone interact. energy: -1.005 local terms energy: -109.936826 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 10.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -601.176706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.176706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.397933 (E_RNA) where: Base-Base interactions energy: -441.509 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.008 local terms energy: -159.881159 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -601.277348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.277348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.351059 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.293 local terms energy: -164.733379 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.446 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: 44 Temperature: 1.000000 Total energy: -586.928574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.455980 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -165.645 Base-Backbone interact. energy: -1.176 local terms energy: -159.915794 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -572.815083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865435 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.267 local terms energy: -147.558701 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -44.108 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -513.459187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.459187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.202338 (E_RNA) where: Base-Base interactions energy: -385.393 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.093 local terms energy: -128.716930 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -525.462641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.462641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.577298 (E_RNA) where: Base-Base interactions energy: -394.529 where: short stacking energy: -144.627 Base-Backbone interact. energy: 1.647 local terms energy: -134.695257 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -472.499503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.499503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.870974 (E_RNA) where: Base-Base interactions energy: -353.470 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.746 local terms energy: -125.655325 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.872 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: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -471.825102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.825102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.002114 (E_RNA) where: Base-Base interactions energy: -352.339 where: short stacking energy: -127.108 Base-Backbone interact. energy: -0.035 local terms energy: -123.109608 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -433.369319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.369319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.388287 (E_RNA) where: Base-Base interactions energy: -324.508 where: short stacking energy: -118.429 Base-Backbone interact. energy: 0.511 local terms energy: -121.391772 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 12.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -432.561304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.561304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.066366 (E_RNA) where: Base-Base interactions energy: -324.935 where: short stacking energy: -133.043 Base-Backbone interact. energy: -0.094 local terms energy: -119.037297 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 11.505 (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: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -600.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.727456 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.576 local terms energy: -153.587695 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -49.067 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: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -601.615866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.615866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685384 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.290 local terms energy: -164.546242 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -581.474309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.474309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.809227 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.131 local terms energy: -153.659578 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -571.382380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.382380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.596636 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.234 local terms energy: -150.489389 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -522.409426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.409426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.124865 (E_RNA) where: Base-Base interactions energy: -378.537 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.442 local terms energy: -144.145678 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -513.312426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.312426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.065309 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -139.419 Base-Backbone interact. energy: -0.082 local terms energy: -127.598124 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -465.162675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.162675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.376044 (E_RNA) where: Base-Base interactions energy: -346.771 where: short stacking energy: -125.582 Base-Backbone interact. energy: -0.768 local terms energy: -120.837702 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -465.149306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.149306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.025980 (E_RNA) where: Base-Base interactions energy: -346.499 where: short stacking energy: -129.653 Base-Backbone interact. energy: 0.029 local terms energy: -125.556403 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 6.877 (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: 45 Temperature: 1.300000 Total energy: -438.807307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.807307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.402740 (E_RNA) where: Base-Base interactions energy: -324.051 where: short stacking energy: -125.655 Base-Backbone interact. energy: -0.478 local terms energy: -120.873487 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -413.006432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.006432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.149218 (E_RNA) where: Base-Base interactions energy: -311.473 where: short stacking energy: -112.835 Base-Backbone interact. energy: -0.481 local terms energy: -108.195301 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -603.609400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.904247 (E_RNA) where: Base-Base interactions energy: -434.239 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.000 local terms energy: -169.665316 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.365 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: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -596.810481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.810481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381204 (E_RNA) where: Base-Base interactions energy: -442.554 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.002 local terms energy: -154.825236 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -575.786207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.786207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226051 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.218 local terms energy: -163.744539 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -45.809 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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -578.577502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.577502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704955 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.085 local terms energy: -153.595149 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -45.833 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -524.350692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.350692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.133150 (E_RNA) where: Base-Base interactions energy: -382.236 where: short stacking energy: -132.273 Base-Backbone interact. energy: 0.147 local terms energy: -145.268366 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -522.926416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.926416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.690692 (E_RNA) where: Base-Base interactions energy: -389.591 where: short stacking energy: -139.889 Base-Backbone interact. energy: 1.687 local terms energy: -135.786686 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -40.310 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: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -493.058061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.058061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.519846 (E_RNA) where: Base-Base interactions energy: -369.585 where: short stacking energy: -136.035 Base-Backbone interact. energy: 0.676 local terms energy: -130.102348 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -465.245624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.245624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.121509 (E_RNA) where: Base-Base interactions energy: -345.324 where: short stacking energy: -127.320 Base-Backbone interact. energy: 0.668 local terms energy: -124.464964 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 3.876 (S_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: 46 Temperature: 1.300000 Total energy: -422.658349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.658349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.777854 (E_RNA) where: Base-Base interactions energy: -318.297 where: short stacking energy: -125.735 Base-Backbone interact. energy: -0.638 local terms energy: -114.842566 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 11.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -419.160214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.160214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.063439 (E_RNA) where: Base-Base interactions energy: -310.523 where: short stacking energy: -122.585 Base-Backbone interact. energy: -0.199 local terms energy: -117.341783 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -616.911132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.911132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.052525 (E_RNA) where: Base-Base interactions energy: -444.951 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.001 local terms energy: -172.100532 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -51.231 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: 47 Temperature: 0.950000 Total energy: -578.511664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.736335 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.835 local terms energy: -156.346095 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -593.334043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.768296 (E_RNA) where: Base-Base interactions energy: -432.394 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.007 local terms energy: -161.367510 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -49.767 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -577.764377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.764377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177827 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.240 local terms energy: -141.146399 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -513.388070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.388070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.388041 (E_RNA) where: Base-Base interactions energy: -379.543 where: short stacking energy: -141.752 Base-Backbone interact. energy: 0.540 local terms energy: -135.481135 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -502.855501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.855501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.690677 (E_RNA) where: Base-Base interactions energy: -372.427 where: short stacking energy: -140.359 Base-Backbone interact. energy: 0.386 local terms energy: -133.650190 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -35.451 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -509.453830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.453830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.396900 (E_RNA) where: Base-Base interactions energy: -388.926 where: short stacking energy: -140.962 Base-Backbone interact. energy: -0.042 local terms energy: -121.429458 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -467.197956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.197956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.549842 (E_RNA) where: Base-Base interactions energy: -341.864 where: short stacking energy: -125.918 Base-Backbone interact. energy: 0.750 local terms energy: -128.436796 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -31.796 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: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -418.135286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.135286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.512140 (E_RNA) where: Base-Base interactions energy: -314.385 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.142 local terms energy: -111.985132 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -411.871561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.871561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.958662 (E_RNA) where: Base-Base interactions energy: -306.554 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.363 local terms energy: -111.041327 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -611.035220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.035220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.340255 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.001 local terms energy: -171.057886 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -595.408328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.408328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.770011 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.250 local terms energy: -163.053861 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -587.825259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.825259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.930221 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.013 local terms energy: -151.896147 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -583.519140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.519140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.571478 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.001 local terms energy: -145.933990 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.595 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: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -508.929850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.929850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.873485 (E_RNA) where: Base-Base interactions energy: -378.673 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.281 local terms energy: -131.919185 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -38.996 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: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -514.529123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.529123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.444635 (E_RNA) where: Base-Base interactions energy: -388.683 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.902 local terms energy: -126.859432 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -515.074690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.074690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.876742 (E_RNA) where: Base-Base interactions energy: -380.147 where: short stacking energy: -141.763 Base-Backbone interact. energy: 5.192 local terms energy: -142.921618 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -458.893167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.893167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.580114 (E_RNA) where: Base-Base interactions energy: -338.920 where: short stacking energy: -127.737 Base-Backbone interact. energy: 0.315 local terms energy: -124.975530 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 4.687 (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: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -421.033894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.033894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.008642 (E_RNA) where: Base-Base interactions energy: -300.142 where: short stacking energy: -105.744 Base-Backbone interact. energy: -1.696 local terms energy: -125.169806 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -405.389534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.389534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.332112 (E_RNA) where: Base-Base interactions energy: -302.769 where: short stacking energy: -113.877 Base-Backbone interact. energy: 2.033 local terms energy: -110.595917 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -10.629 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -613.692942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.692942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.937700 (E_RNA) where: Base-Base interactions energy: -449.460 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.002 local terms energy: -164.474908 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -600.729752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.729752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.825215 (E_RNA) where: Base-Base interactions energy: -443.435 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.003 local terms energy: -157.387247 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -51.337 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: 49 Temperature: 1.000000 Total energy: -572.950815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.950815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.452682 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.284 local terms energy: -150.974075 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -525.199963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.199963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.013193 (E_RNA) where: Base-Base interactions energy: -397.519 where: short stacking energy: -145.552 Base-Backbone interact. energy: 0.202 local terms energy: -130.696303 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -582.069407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.069407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.351754 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.002 local terms energy: -150.509241 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -520.712051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.712051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.167926 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -148.397 Base-Backbone interact. energy: 4.013 local terms energy: -129.894371 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -524.377144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.377144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.663575 (E_RNA) where: Base-Base interactions energy: -389.606 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.075 local terms energy: -135.982484 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 1.286 (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: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -457.546419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.546419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.453479 (E_RNA) where: Base-Base interactions energy: -342.123 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.137 local terms energy: -119.194101 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -404.872290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.872290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.772454 (E_RNA) where: Base-Base interactions energy: -306.900 where: short stacking energy: -117.847 Base-Backbone interact. energy: 0.267 local terms energy: -108.139578 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -413.417891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.417891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.635975 (E_RNA) where: Base-Base interactions energy: -293.142 where: short stacking energy: -97.059 Base-Backbone interact. energy: -0.474 local terms energy: -128.019625 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 8.218 (S_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: 50 Temperature: 0.900000 Total energy: -607.639868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.639868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.892261 (E_RNA) where: Base-Base interactions energy: -444.435 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.002 local terms energy: -163.455631 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -604.516328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.516328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.628281 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.124 local terms energy: -161.683829 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -49.461 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -579.852151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.852151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.295109 (E_RNA) where: Base-Base interactions energy: -429.182 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.365 local terms energy: -152.619999 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -511.513613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.513613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.205980 (E_RNA) where: Base-Base interactions energy: -389.296 where: short stacking energy: -143.257 Base-Backbone interact. energy: 0.386 local terms energy: -124.296207 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -568.337113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.337113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.923848 (E_RNA) where: Base-Base interactions energy: -435.191 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.043 local terms energy: -133.690034 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -48.006 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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -518.475170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.475170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.536339 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.458 local terms energy: -121.918137 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -491.641617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.641617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.640963 (E_RNA) where: Base-Base interactions energy: -361.604 where: short stacking energy: -136.554 Base-Backbone interact. energy: -0.420 local terms energy: -131.617118 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -528.239132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.515795 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -143.739 Base-Backbone interact. energy: 0.108 local terms energy: -137.743882 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -433.443142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.443142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.210724 (E_RNA) where: Base-Base interactions energy: -320.503 where: short stacking energy: -119.047 Base-Backbone interact. energy: -0.073 local terms energy: -118.635347 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -411.236613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.236613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.699083 (E_RNA) where: Base-Base interactions energy: -311.368 where: short stacking energy: -114.520 Base-Backbone interact. energy: 0.964 local terms energy: -109.294538 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -27.469 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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -607.703334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.703334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914356 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.239 local terms energy: -167.543618 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -591.580842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.580842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.723952 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.261 local terms energy: -157.135025 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -596.622729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.622729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.639325 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.001 local terms energy: -160.094637 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -578.694489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.694489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972745 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.006 local terms energy: -154.366004 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -507.935563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.935563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.542629 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.438 local terms energy: -135.988956 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 2.607 (S_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: 51 Temperature: 1.150000 Total energy: -518.133497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.133497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.040459 (E_RNA) where: Base-Base interactions energy: -383.466 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.149 local terms energy: -137.619916 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -484.450640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.450640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.646298 (E_RNA) where: Base-Base interactions energy: -358.303 where: short stacking energy: -133.392 Base-Backbone interact. energy: -0.198 local terms energy: -128.144824 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -518.933051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.933051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.708631 (E_RNA) where: Base-Base interactions energy: -398.467 where: short stacking energy: -144.017 Base-Backbone interact. energy: 0.253 local terms energy: -121.495040 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -454.113099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.113099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.408099 (E_RNA) where: Base-Base interactions energy: -329.379 where: short stacking energy: -116.399 Base-Backbone interact. energy: 0.378 local terms energy: -130.407469 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -418.779612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.779612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.012255 (E_RNA) where: Base-Base interactions energy: -312.691 where: short stacking energy: -123.036 Base-Backbone interact. energy: -0.269 local terms energy: -118.052458 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 12.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -589.614842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.736058 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.306 local terms energy: -166.889472 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -597.927296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.927296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074251 (E_RNA) where: Base-Base interactions energy: -442.364 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.003 local terms energy: -155.707267 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -598.082467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.082467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183390 (E_RNA) where: Base-Base interactions energy: -446.334 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.007 local terms energy: -151.842545 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -585.229857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422149 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.123 local terms energy: -153.896949 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -47.555 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -529.279461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.279461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.722459 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -145.431 Base-Backbone interact. energy: 2.121 local terms energy: -138.174597 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -521.325834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.325834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.776050 (E_RNA) where: Base-Base interactions energy: -400.938 where: short stacking energy: -148.823 Base-Backbone interact. energy: 1.166 local terms energy: -122.004574 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -505.850106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.850106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.878312 (E_RNA) where: Base-Base interactions energy: -372.846 where: short stacking energy: -136.800 Base-Backbone interact. energy: -0.167 local terms energy: -134.864761 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -488.081481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.081481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.604254 (E_RNA) where: Base-Base interactions energy: -351.276 where: short stacking energy: -130.262 Base-Backbone interact. energy: -0.840 local terms energy: -139.488585 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -391.728518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.728518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.862272 (E_RNA) where: Base-Base interactions energy: -293.887 where: short stacking energy: -111.073 Base-Backbone interact. energy: -1.099 local terms energy: -106.875678 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 10.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -434.846226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.846226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.880568 (E_RNA) where: Base-Base interactions energy: -322.495 where: short stacking energy: -117.942 Base-Backbone interact. energy: -1.571 local terms energy: -114.814568 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -590.201266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.790496 (E_RNA) where: Base-Base interactions energy: -437.976 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.367 local terms energy: -152.447679 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -45.778 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -595.019599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.019599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.061046 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.123 local terms energy: -158.457570 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -593.353139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.353139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.651709 (E_RNA) where: Base-Base interactions energy: -443.612 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.004 local terms energy: -150.035316 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -50.104 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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -587.311032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.593750 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.001 local terms energy: -153.227769 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -520.599743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.599743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.628824 (E_RNA) where: Base-Base interactions energy: -382.907 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.665 local terms energy: -138.234241 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -523.248911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.248911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.597386 (E_RNA) where: Base-Base interactions energy: -386.050 where: short stacking energy: -148.560 Base-Backbone interact. energy: 1.779 local terms energy: -141.325979 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -483.727108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.727108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.804598 (E_RNA) where: Base-Base interactions energy: -369.250 where: short stacking energy: -143.101 Base-Backbone interact. energy: -0.183 local terms energy: -115.370841 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -511.671162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.671162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.217086 (E_RNA) where: Base-Base interactions energy: -387.035 where: short stacking energy: -148.028 Base-Backbone interact. energy: 3.895 local terms energy: -130.076469 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -37.948 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: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -408.109930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.109930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.720201 (E_RNA) where: Base-Base interactions energy: -295.156 where: short stacking energy: -118.937 Base-Backbone interact. energy: -1.337 local terms energy: -124.227580 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 12.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -460.276297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.276297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.522071 (E_RNA) where: Base-Base interactions energy: -346.420 where: short stacking energy: -124.818 Base-Backbone interact. energy: 3.938 local terms energy: -120.040696 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -615.578089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.578089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.677953 (E_RNA) where: Base-Base interactions energy: -453.096 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.000 local terms energy: -162.581349 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -587.298887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.298887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554627 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.292 local terms energy: -158.371969 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -45.301 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: 54 Temperature: 1.000000 Total energy: -594.899210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.090436 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.033 local terms energy: -159.471401 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -584.655461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.655461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074161 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.003 local terms energy: -158.520488 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.410 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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -521.846396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.846396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315082 (E_RNA) where: Base-Base interactions energy: -385.712 where: short stacking energy: -141.549 Base-Backbone interact. energy: 1.193 local terms energy: -137.795225 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -515.421027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.421027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.136545 (E_RNA) where: Base-Base interactions energy: -380.896 where: short stacking energy: -141.269 Base-Backbone interact. energy: 2.318 local terms energy: -140.558535 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 3.716 (S_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: 54 Temperature: 1.200000 Total energy: -495.829257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.829257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.719965 (E_RNA) where: Base-Base interactions energy: -362.908 where: short stacking energy: -133.500 Base-Backbone interact. energy: -0.557 local terms energy: -134.255816 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -486.724816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.724816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.465657 (E_RNA) where: Base-Base interactions energy: -374.947 where: short stacking energy: -138.609 Base-Backbone interact. energy: 5.859 local terms energy: -120.377332 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -402.271682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.271682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.138403 (E_RNA) where: Base-Base interactions energy: -305.397 where: short stacking energy: -111.593 Base-Backbone interact. energy: -0.597 local terms energy: -106.144870 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 9.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -466.757596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.757596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.444843 (E_RNA) where: Base-Base interactions energy: -337.098 where: short stacking energy: -131.005 Base-Backbone interact. energy: 0.386 local terms energy: -132.732015 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -610.067577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.067577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.385152 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.044 local terms energy: -168.326723 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -603.197791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.197791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.413612 (E_RNA) where: Base-Base interactions energy: -449.521 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.001 local terms energy: -153.891995 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -49.282 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: 55 Temperature: 1.000000 Total energy: -579.599247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.599247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.656127 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.229 local terms energy: -152.932270 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -45.665 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -524.802154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.802154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.904623 (E_RNA) where: Base-Base interactions energy: -386.025 where: short stacking energy: -142.343 Base-Backbone interact. energy: 4.722 local terms energy: -143.601378 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -38.152 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: 55 Temperature: 1.100000 Total energy: -573.196850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447631 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.000 local terms energy: -148.335055 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -513.149791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.149791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.826637 (E_RNA) where: Base-Base interactions energy: -373.842 where: short stacking energy: -143.200 Base-Backbone interact. energy: 1.030 local terms energy: -143.014133 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -493.425768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.425768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.383433 (E_RNA) where: Base-Base interactions energy: -370.255 where: short stacking energy: -139.840 Base-Backbone interact. energy: 0.990 local terms energy: -126.118306 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -506.767532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.767532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.930858 (E_RNA) where: Base-Base interactions energy: -385.438 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.055 local terms energy: -121.437304 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -405.112792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.112792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.257104 (E_RNA) where: Base-Base interactions energy: -319.742 where: short stacking energy: -123.150 Base-Backbone interact. energy: -1.543 local terms energy: -100.972504 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 17.144 (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: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -447.377517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.377517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.386457 (E_RNA) where: Base-Base interactions energy: -339.901 where: short stacking energy: -125.176 Base-Backbone interact. energy: 0.272 local terms energy: -110.757051 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -606.987673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.987673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.105305 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.018 local terms energy: -168.424494 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -607.810138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.810138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.947836 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -173.481 Base-Backbone interact. energy: -0.700 local terms energy: -166.834766 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -51.428 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: 56 Temperature: 1.000000 Total energy: -580.325954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.486751 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.043 local terms energy: -156.169891 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -45.008 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: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -544.364733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.364733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.213867 (E_RNA) where: Base-Base interactions energy: -404.827 where: short stacking energy: -146.494 Base-Backbone interact. energy: 1.437 local terms energy: -141.823769 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -592.959329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.959329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.130347 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.170 local terms energy: -153.112035 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -527.945245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.945245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.304138 (E_RNA) where: Base-Base interactions energy: -387.876 where: short stacking energy: -144.241 Base-Backbone interact. energy: -0.410 local terms energy: -141.018321 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -40.672 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -528.537962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.537962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.667818 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -148.161 Base-Backbone interact. energy: 1.676 local terms energy: -131.427042 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -34.237 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -501.636067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.636067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.125059 (E_RNA) where: Base-Base interactions energy: -372.441 where: short stacking energy: -136.980 Base-Backbone interact. energy: -0.128 local terms energy: -129.556102 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -37.533 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: 56 Temperature: 1.300000 Total energy: -462.550031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.550031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.754520 (E_RNA) where: Base-Base interactions energy: -334.774 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.027 local terms energy: -129.953629 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -382.453117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.453117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.792194 (E_RNA) where: Base-Base interactions energy: -281.875 where: short stacking energy: -111.135 Base-Backbone interact. energy: -1.003 local terms energy: -116.914330 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 17.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -604.852879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.852879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.027128 (E_RNA) where: Base-Base interactions energy: -438.175 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.009 local terms energy: -166.842928 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.591 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: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -584.088623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172385 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.466 local terms energy: -154.025710 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -594.823981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.959405 (E_RNA) where: Base-Base interactions energy: -431.666 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.041 local terms energy: -163.252240 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -46.389 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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -590.526671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.526671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050912 (E_RNA) where: Base-Base interactions energy: -431.060 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.122 local terms energy: -159.868841 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -540.475181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.475181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.802120 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.246 local terms energy: -146.209848 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -536.132837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.132837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.740849 (E_RNA) where: Base-Base interactions energy: -399.451 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.376 local terms energy: -136.913907 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -508.924563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.924563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.061255 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -146.356 Base-Backbone interact. energy: 0.325 local terms energy: -128.434066 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -37.258 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -473.483217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.483217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.811726 (E_RNA) where: Base-Base interactions energy: -358.312 where: short stacking energy: -132.697 Base-Backbone interact. energy: -0.045 local terms energy: -117.454443 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -483.614900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.614900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.475554 (E_RNA) where: Base-Base interactions energy: -358.096 where: short stacking energy: -134.430 Base-Backbone interact. energy: 0.747 local terms energy: -130.126090 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -388.061061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.061061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.586360 (E_RNA) where: Base-Base interactions energy: -280.638 where: short stacking energy: -108.677 Base-Backbone interact. energy: 0.354 local terms energy: -121.302095 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 13.525 (S_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: 58 Temperature: 0.900000 Total energy: -608.009971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.009971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.177613 (E_RNA) where: Base-Base interactions energy: -439.381 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.003 local terms energy: -168.793456 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -48.776 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: 58 Temperature: 0.950000 Total energy: -587.475323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.475323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.668159 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.024 local terms energy: -157.369318 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -46.123 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -588.926582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.926582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.595711 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.042 local terms energy: -155.589101 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -599.315896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.315896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.682388 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.000 local terms energy: -165.886386 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -547.105833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.105833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.748685 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.470 local terms energy: -156.070281 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -519.159439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.159439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.750227 (E_RNA) where: Base-Base interactions energy: -383.780 where: short stacking energy: -145.129 Base-Backbone interact. energy: 1.013 local terms energy: -137.983219 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -509.352738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.352738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.005715 (E_RNA) where: Base-Base interactions energy: -381.090 where: short stacking energy: -141.178 Base-Backbone interact. energy: -0.177 local terms energy: -128.738259 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -35.901 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: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -475.350460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.350460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.795373 (E_RNA) where: Base-Base interactions energy: -354.863 where: short stacking energy: -130.602 Base-Backbone interact. energy: 7.766 local terms energy: -133.698371 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -477.050357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.050357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.037759 (E_RNA) where: Base-Base interactions energy: -352.118 where: short stacking energy: -132.094 Base-Backbone interact. energy: -0.293 local terms energy: -129.626434 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 4.987 (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: 58 Temperature: 1.350000 Total energy: -402.501938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.501938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.080184 (E_RNA) where: Base-Base interactions energy: -297.882 where: short stacking energy: -113.853 Base-Backbone interact. energy: 1.549 local terms energy: -117.746648 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 11.578 (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: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -608.037101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.037101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.273193 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.002 local terms energy: -164.701616 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -600.560702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.616352 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.001 local terms energy: -161.810137 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -572.269012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.269012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.758112 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.041 local terms energy: -151.912016 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -48.432 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: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -590.169860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.218510 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -168.221 Base-Backbone interact. energy: 0.070 local terms energy: -149.382908 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -539.535568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.535568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.814377 (E_RNA) where: Base-Base interactions energy: -394.060 where: short stacking energy: -148.238 Base-Backbone interact. energy: -1.272 local terms energy: -147.482071 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -522.135655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.135655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.548509 (E_RNA) where: Base-Base interactions energy: -388.803 where: short stacking energy: -140.693 Base-Backbone interact. energy: 0.254 local terms energy: -133.998846 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -37.570 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: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -512.063530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.063530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.944699 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -140.892 Base-Backbone interact. energy: 5.620 local terms energy: -131.406547 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -36.850 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: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -504.240993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.240993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.716254 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -142.118 Base-Backbone interact. energy: -0.574 local terms energy: -129.527300 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -38.321 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: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -480.846085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.846085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.138601 (E_RNA) where: Base-Base interactions energy: -359.365 where: short stacking energy: -128.620 Base-Backbone interact. energy: 3.451 local terms energy: -126.224771 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 1.293 (S_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: 59 Temperature: 1.350000 Total energy: -391.425948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.425948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.848241 (E_RNA) where: Base-Base interactions energy: -304.447 where: short stacking energy: -108.694 Base-Backbone interact. energy: 2.909 local terms energy: -105.310007 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 15.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -601.458678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.458678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.892182 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.592 local terms energy: -166.108063 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -600.829269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.829269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.364474 (E_RNA) where: Base-Base interactions energy: -435.704 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.164 local terms energy: -165.495706 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -51.092 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -592.745263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.745263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959054 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.007 local terms energy: -157.889162 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -51.359 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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -574.087792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.087792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.388733 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.037 local terms energy: -146.050778 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -532.477719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.477719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.226338 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -145.168 Base-Backbone interact. energy: 1.643 local terms energy: -145.379472 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -527.294628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.294628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.363085 (E_RNA) where: Base-Base interactions energy: -392.440 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.441 local terms energy: -135.482507 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -503.246233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.246233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.849336 (E_RNA) where: Base-Base interactions energy: -385.097 where: short stacking energy: -140.959 Base-Backbone interact. energy: 2.067 local terms energy: -121.819870 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -516.746632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.746632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.230070 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -144.888 Base-Backbone interact. energy: 2.556 local terms energy: -132.163865 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -467.162015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.162015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.129838 (E_RNA) where: Base-Base interactions energy: -363.468 where: short stacking energy: -134.822 Base-Backbone interact. energy: 0.991 local terms energy: -107.653094 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -367.741517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.741517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.147123 (E_RNA) where: Base-Base interactions energy: -273.337 where: short stacking energy: -101.783 Base-Backbone interact. energy: 1.158 local terms energy: -107.968728 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 12.406 (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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -605.210212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.210212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373165 (E_RNA) where: Base-Base interactions energy: -446.679 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.239 local terms energy: -158.455742 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -606.264065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.264065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.423593 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.001 local terms energy: -164.781242 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -601.460541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.460541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786704 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -173.482 Base-Backbone interact. energy: -0.002 local terms energy: -160.474079 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.966 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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -583.464365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.464365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712306 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.306 local terms energy: -149.694163 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -532.761109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.761109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.350652 (E_RNA) where: Base-Base interactions energy: -385.589 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.203 local terms energy: -147.559372 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -35.901 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -528.239169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.950128 (E_RNA) where: Base-Base interactions energy: -388.784 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.024 local terms energy: -141.142232 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -517.283497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.283497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.263524 (E_RNA) where: Base-Base interactions energy: -382.876 where: short stacking energy: -145.525 Base-Backbone interact. energy: -0.929 local terms energy: -135.458500 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -506.323720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.323720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.026315 (E_RNA) where: Base-Base interactions energy: -375.811 where: short stacking energy: -142.313 Base-Backbone interact. energy: 1.277 local terms energy: -132.491952 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -491.063753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.063753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.385672 (E_RNA) where: Base-Base interactions energy: -370.525 where: short stacking energy: -138.232 Base-Backbone interact. energy: 0.123 local terms energy: -122.984399 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -37.215 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: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -376.286486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.286486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.060164 (E_RNA) where: Base-Base interactions energy: -275.269 where: short stacking energy: -99.528 Base-Backbone interact. energy: 8.253 local terms energy: -122.044821 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 12.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -609.352494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.352494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.598564 (E_RNA) where: Base-Base interactions energy: -444.068 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.001 local terms energy: -165.898041 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -603.331426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.331426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.579033 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.123 local terms energy: -164.577994 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -583.163819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.163819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259758 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.056 local terms energy: -148.715629 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -593.065224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.745443 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -175.447 Base-Backbone interact. energy: -0.158 local terms energy: -152.935338 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -535.443802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.443802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.826629 (E_RNA) where: Base-Base interactions energy: -411.066 where: short stacking energy: -151.747 Base-Backbone interact. energy: 0.588 local terms energy: -125.349317 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -518.605067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.605067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.774938 (E_RNA) where: Base-Base interactions energy: -383.703 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.864 local terms energy: -137.207277 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -503.019199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.019199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.272266 (E_RNA) where: Base-Base interactions energy: -376.454 where: short stacking energy: -132.775 Base-Backbone interact. energy: -0.624 local terms energy: -127.193924 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -516.939358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.939358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.482702 (E_RNA) where: Base-Base interactions energy: -383.785 where: short stacking energy: -135.800 Base-Backbone interact. energy: -1.522 local terms energy: -135.175817 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -38.493 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -472.611461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.611461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.631012 (E_RNA) where: Base-Base interactions energy: -368.445 where: short stacking energy: -129.441 Base-Backbone interact. energy: 0.333 local terms energy: -110.519032 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 6.020 (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: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -411.308246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.308246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.938936 (E_RNA) where: Base-Base interactions energy: -297.863 where: short stacking energy: -110.451 Base-Backbone interact. energy: -0.520 local terms energy: -120.556670 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -613.827009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.827009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.036214 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.157 local terms energy: -171.970758 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -53.069 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -592.615197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.615197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.756350 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.599 local terms energy: -155.888717 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.853 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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -588.555363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.555363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797234 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.577 local terms energy: -157.393022 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -591.274980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.580043 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.001 local terms energy: -160.424570 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -544.689054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117977 (E_RNA) where: Base-Base interactions energy: -400.122 where: short stacking energy: -150.315 Base-Backbone interact. energy: 0.581 local terms energy: -146.577159 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -508.551424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.551424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.391819 (E_RNA) where: Base-Base interactions energy: -373.926 where: short stacking energy: -137.821 Base-Backbone interact. energy: -0.292 local terms energy: -139.173598 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 4.840 (S_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: 63 Temperature: 1.200000 Total energy: -501.898755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.898755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.685648 (E_RNA) where: Base-Base interactions energy: -376.132 where: short stacking energy: -144.607 Base-Backbone interact. energy: -0.163 local terms energy: -127.391443 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -498.797953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.797953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.480798 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -138.049 Base-Backbone interact. energy: 2.354 local terms energy: -129.580433 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 4.683 (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: 63 Temperature: 1.300000 Total energy: -508.419311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.419311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.567396 (E_RNA) where: Base-Base interactions energy: -379.343 where: short stacking energy: -145.236 Base-Backbone interact. energy: -1.381 local terms energy: -131.843764 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -427.647044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.647044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.273826 (E_RNA) where: Base-Base interactions energy: -323.858 where: short stacking energy: -111.008 Base-Backbone interact. energy: -1.014 local terms energy: -105.401554 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -612.356694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.356694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.578485 (E_RNA) where: Base-Base interactions energy: -452.382 where: short stacking energy: -178.077 Base-Backbone interact. energy: -0.042 local terms energy: -160.154592 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -597.915307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192160 (E_RNA) where: Base-Base interactions energy: -441.081 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.412 local terms energy: -156.698566 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.195 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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -594.045699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.045699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.412166 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.002 local terms energy: -161.720625 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -585.008653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243986 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.002 local terms energy: -155.744939 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -542.469766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.469766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.020202 (E_RNA) where: Base-Base interactions energy: -405.498 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.007 local terms energy: -137.515385 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -41.678 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -519.312798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.312798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.708367 (E_RNA) where: Base-Base interactions energy: -396.902 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.619 local terms energy: -125.186521 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -522.061556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.061556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.441627 (E_RNA) where: Base-Base interactions energy: -381.410 where: short stacking energy: -135.044 Base-Backbone interact. energy: 1.769 local terms energy: -142.801013 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -39.180 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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -506.453645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.453645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.319901 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -146.304 Base-Backbone interact. energy: 0.545 local terms energy: -120.719441 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -40.488 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: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -493.439215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.439215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.457844 (E_RNA) where: Base-Base interactions energy: -360.664 where: short stacking energy: -135.985 Base-Backbone interact. energy: -1.823 local terms energy: -132.971217 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -40.442 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: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -446.610883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.610883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.320678 (E_RNA) where: Base-Base interactions energy: -332.523 where: short stacking energy: -128.418 Base-Backbone interact. energy: -0.081 local terms energy: -119.717195 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -612.331558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.331558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466285 (E_RNA) where: Base-Base interactions energy: -443.680 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.010 local terms energy: -168.776441 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -606.060530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.060530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.132268 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.010 local terms energy: -159.639347 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -586.050447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.050447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.423353 (E_RNA) where: Base-Base interactions energy: -436.502 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.009 local terms energy: -149.912290 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -49.037 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: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -577.646939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.646939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.074717 (E_RNA) where: Base-Base interactions energy: -422.866 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.002 local terms energy: -155.206731 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -547.354243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.354243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.587424 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.470 local terms energy: -147.470539 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -532.533953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.533953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.295455 (E_RNA) where: Base-Base interactions energy: -389.886 where: short stacking energy: -141.344 Base-Backbone interact. energy: 1.003 local terms energy: -146.412111 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -492.498493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.498493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.885783 (E_RNA) where: Base-Base interactions energy: -365.645 where: short stacking energy: -131.352 Base-Backbone interact. energy: -0.055 local terms energy: -128.186075 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -36.571 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: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -509.643727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.946620 (E_RNA) where: Base-Base interactions energy: -369.078 where: short stacking energy: -134.988 Base-Backbone interact. energy: 0.507 local terms energy: -146.375362 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -509.228201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.228201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.267160 (E_RNA) where: Base-Base interactions energy: -373.916 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.410 local terms energy: -135.940480 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -455.561618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.561618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.225245 (E_RNA) where: Base-Base interactions energy: -347.022 where: short stacking energy: -128.837 Base-Backbone interact. energy: -0.802 local terms energy: -111.401106 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -609.063810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.063810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.532222 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.003 local terms energy: -166.755974 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -51.083 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -603.380162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.380162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.414859 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.043 local terms energy: -165.588816 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.749 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -587.915984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.915984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.126720 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.001 local terms energy: -151.586810 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -50.747 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: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -582.693445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.693445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912328 (E_RNA) where: Base-Base interactions energy: -428.762 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.240 local terms energy: -153.909736 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -50.339 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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -575.699346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.273050 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.435 local terms energy: -151.920579 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.066 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: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -539.144558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.144558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.772066 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.058 local terms energy: -145.771287 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -524.965854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.965854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.616303 (E_RNA) where: Base-Base interactions energy: -389.150 where: short stacking energy: -146.218 Base-Backbone interact. energy: 1.910 local terms energy: -139.376449 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -41.540 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -501.860857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.860857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.450966 (E_RNA) where: Base-Base interactions energy: -376.820 where: short stacking energy: -146.184 Base-Backbone interact. energy: 2.132 local terms energy: -130.763558 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 3.590 (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: 66 Temperature: 1.300000 Total energy: -457.395008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.395008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.521856 (E_RNA) where: Base-Base interactions energy: -338.475 where: short stacking energy: -130.976 Base-Backbone interact. energy: -0.216 local terms energy: -123.830804 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -486.874610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.874610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.561305 (E_RNA) where: Base-Base interactions energy: -365.776 where: short stacking energy: -140.386 Base-Backbone interact. energy: -0.363 local terms energy: -123.422181 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -606.181486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.181486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.465032 (E_RNA) where: Base-Base interactions energy: -443.697 where: short stacking energy: -175.497 Base-Backbone interact. energy: -0.001 local terms energy: -163.418355 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -603.840032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.840032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.957039 (E_RNA) where: Base-Base interactions energy: -444.490 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.160 local terms energy: -159.306142 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -594.408403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.408403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037375 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.002 local terms energy: -167.937014 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -577.350479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.350479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473434 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.218 local terms energy: -141.142554 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -49.854 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -578.777664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.955175 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.000 local terms energy: -154.427289 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -530.073991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.073991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.991098 (E_RNA) where: Base-Base interactions energy: -380.977 where: short stacking energy: -142.801 Base-Backbone interact. energy: 1.817 local terms energy: -153.831270 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -535.367768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.367768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.977931 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -143.979 Base-Backbone interact. energy: -0.082 local terms energy: -147.196709 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -505.843947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.843947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.612821 (E_RNA) where: Base-Base interactions energy: -367.755 where: short stacking energy: -132.551 Base-Backbone interact. energy: -0.137 local terms energy: -138.720311 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -467.671538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.671538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.550937 (E_RNA) where: Base-Base interactions energy: -344.350 where: short stacking energy: -130.069 Base-Backbone interact. energy: 2.407 local terms energy: -131.607562 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 5.879 (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: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -503.187601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.187601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.160103 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -143.162 Base-Backbone interact. energy: 2.655 local terms energy: -125.563065 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -607.260952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.260952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.480953 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.045 local terms energy: -165.086507 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -601.447632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.447632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794911 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.002 local terms energy: -162.625605 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -590.960734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.960734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.078840 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.577 local terms energy: -159.653309 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -586.410728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.778046 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.000 local terms energy: -164.436510 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -582.173464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.173464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745492 (E_RNA) where: Base-Base interactions energy: -432.776 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.124 local terms energy: -149.844942 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.056 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -540.308965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.308965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.446767 (E_RNA) where: Base-Base interactions energy: -405.134 where: short stacking energy: -148.191 Base-Backbone interact. energy: 3.240 local terms energy: -138.553266 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -532.067385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.067385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.629821 (E_RNA) where: Base-Base interactions energy: -407.947 where: short stacking energy: -152.967 Base-Backbone interact. energy: 2.404 local terms energy: -127.086793 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -503.562183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.562183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.809315 (E_RNA) where: Base-Base interactions energy: -370.483 where: short stacking energy: -132.928 Base-Backbone interact. energy: -0.540 local terms energy: -136.786594 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -37.882 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: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -509.338299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.338299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.396003 (E_RNA) where: Base-Base interactions energy: -379.923 where: short stacking energy: -140.992 Base-Backbone interact. energy: 2.725 local terms energy: -133.197681 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -475.235429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.235429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.331924 (E_RNA) where: Base-Base interactions energy: -360.975 where: short stacking energy: -133.188 Base-Backbone interact. energy: 0.489 local terms energy: -118.846159 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 4.096 (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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -608.781013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.781013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.198833 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.211 local terms energy: -169.454042 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -593.013120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.013120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228980 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.006 local terms energy: -154.014318 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.074 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -597.655213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.655213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.933471 (E_RNA) where: Base-Base interactions energy: -436.852 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.002 local terms energy: -161.078991 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -579.449005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.449005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.108247 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.000 local terms energy: -158.235138 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -578.972452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.972452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.317194 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.280 local terms energy: -159.464503 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -544.898850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.898850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.516943 (E_RNA) where: Base-Base interactions energy: -414.909 where: short stacking energy: -155.964 Base-Backbone interact. energy: 0.288 local terms energy: -130.895630 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -38.522 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -526.777351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.777351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.336405 (E_RNA) where: Base-Base interactions energy: -400.774 where: short stacking energy: -150.096 Base-Backbone interact. energy: 1.341 local terms energy: -127.903214 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -40.267 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: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -503.291961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.291961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.775648 (E_RNA) where: Base-Base interactions energy: -382.387 where: short stacking energy: -142.245 Base-Backbone interact. energy: -0.615 local terms energy: -120.774457 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -512.983443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.983443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.518134 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.074 local terms energy: -136.503653 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -475.859673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.859673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.190280 (E_RNA) where: Base-Base interactions energy: -349.004 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.444 local terms energy: -130.741715 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -605.381021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.381021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.584419 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.163 local terms energy: -161.155823 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.757 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: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -595.434110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.658201 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.001 local terms energy: -153.567866 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -47.877 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: 70 Temperature: 1.000000 Total energy: -591.382266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.382266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.620539 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -156.586952 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.171 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -586.814784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.814784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249588 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.042 local terms energy: -161.608904 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -578.885579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.885579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.509223 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.001 local terms energy: -151.470447 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -556.047034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.326008 (E_RNA) where: Base-Base interactions energy: -411.361 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.079 local terms energy: -146.201391 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -508.445669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.445669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.583339 (E_RNA) where: Base-Base interactions energy: -385.107 where: short stacking energy: -144.832 Base-Backbone interact. energy: 0.196 local terms energy: -125.672294 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -480.836569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.836569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.704898 (E_RNA) where: Base-Base interactions energy: -360.523 where: short stacking energy: -126.005 Base-Backbone interact. energy: -1.560 local terms energy: -122.622143 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -467.896628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.896628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.147627 (E_RNA) where: Base-Base interactions energy: -351.346 where: short stacking energy: -131.355 Base-Backbone interact. energy: 0.274 local terms energy: -121.076041 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -495.591066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.591066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.783959 (E_RNA) where: Base-Base interactions energy: -368.279 where: short stacking energy: -142.402 Base-Backbone interact. energy: 1.583 local terms energy: -135.087555 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -606.936510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.936510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.276262 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.289 local terms energy: -168.333535 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -605.817848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.817848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.954166 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.001 local terms energy: -166.613193 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -591.756069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.092449 (E_RNA) where: Base-Base interactions energy: -437.371 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.529 local terms energy: -154.192870 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -48.197 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: 71 Temperature: 1.050000 Total energy: -595.550724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.550724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.027890 (E_RNA) where: Base-Base interactions energy: -432.902 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.010 local terms energy: -163.115662 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -569.967772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.177389 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.021 local terms energy: -145.573232 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -530.815223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.815223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.504060 (E_RNA) where: Base-Base interactions energy: -380.966 where: short stacking energy: -137.605 Base-Backbone interact. energy: 2.446 local terms energy: -152.983902 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -524.290710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.290710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.432426 (E_RNA) where: Base-Base interactions energy: -386.569 where: short stacking energy: -140.043 Base-Backbone interact. energy: 0.630 local terms energy: -139.493307 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 1.142 (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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -502.495310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.495310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.542363 (E_RNA) where: Base-Base interactions energy: -384.404 where: short stacking energy: -143.717 Base-Backbone interact. energy: 0.813 local terms energy: -119.951391 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -480.031599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.031599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.083198 (E_RNA) where: Base-Base interactions energy: -345.501 where: short stacking energy: -133.827 Base-Backbone interact. energy: 0.053 local terms energy: -142.635421 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -483.201413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.201413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.437838 (E_RNA) where: Base-Base interactions energy: -364.814 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.140 local terms energy: -122.483701 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -37.721 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: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -605.591089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.591089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.031991 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.170 local terms energy: -163.743372 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.864 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: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -596.411563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.710728 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.042 local terms energy: -157.827722 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -597.480749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.858006 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.001 local terms energy: -162.244154 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -590.759106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.759106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.258385 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.596 local terms energy: -163.446457 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -570.484341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.020885 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.002 local terms energy: -147.099535 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -527.194404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.194404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.722582 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -139.844 Base-Backbone interact. energy: 0.111 local terms energy: -147.871937 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 1.528 (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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -525.813075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.813075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.163307 (E_RNA) where: Base-Base interactions energy: -393.985 where: short stacking energy: -140.223 Base-Backbone interact. energy: 0.178 local terms energy: -132.355851 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -39.669 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: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -518.972271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.972271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.681830 (E_RNA) where: Base-Base interactions energy: -389.237 where: short stacking energy: -142.615 Base-Backbone interact. energy: 4.084 local terms energy: -134.528960 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -39.903 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -497.578901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.578901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.539422 (E_RNA) where: Base-Base interactions energy: -372.481 where: short stacking energy: -135.721 Base-Backbone interact. energy: 0.129 local terms energy: -127.187155 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -37.802 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: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -456.657455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.657455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.865441 (E_RNA) where: Base-Base interactions energy: -338.244 where: short stacking energy: -125.582 Base-Backbone interact. energy: -0.222 local terms energy: -122.399579 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -33.059 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: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -607.045147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.045147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.360715 (E_RNA) where: Base-Base interactions energy: -444.642 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.291 local terms energy: -162.427143 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -603.154628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.154628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.680794 (E_RNA) where: Base-Base interactions energy: -435.907 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.588 local terms energy: -167.872240 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -599.170488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.170488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580227 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.001 local terms energy: -164.932872 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -578.881498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.881498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128594 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.619 local terms energy: -157.936514 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -45.129 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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -580.536495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.536495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871243 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.001 local terms energy: -149.969264 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -539.609386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.609386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.997164 (E_RNA) where: Base-Base interactions energy: -404.387 where: short stacking energy: -143.738 Base-Backbone interact. energy: 0.530 local terms energy: -136.139567 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -515.646242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.646242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.462310 (E_RNA) where: Base-Base interactions energy: -378.138 where: short stacking energy: -141.451 Base-Backbone interact. energy: 1.978 local terms energy: -141.301899 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -510.956678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.956678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.580908 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -143.667 Base-Backbone interact. energy: 0.279 local terms energy: -130.927107 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -497.554078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.554078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.652852 (E_RNA) where: Base-Base interactions energy: -370.438 where: short stacking energy: -135.554 Base-Backbone interact. energy: 0.834 local terms energy: -129.048881 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -37.139 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: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -468.035771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.035771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.515671 (E_RNA) where: Base-Base interactions energy: -341.576 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.192 local terms energy: -130.233559 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -606.977512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.977512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.418121 (E_RNA) where: Base-Base interactions energy: -443.078 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.238 local terms energy: -166.606771 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -602.668962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.668962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997273 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.001 local terms energy: -166.539973 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -586.376803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.376803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.446326 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.008 local terms energy: -154.523002 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -592.753032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.753032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.329000 (E_RNA) where: Base-Base interactions energy: -444.072 where: short stacking energy: -176.883 Base-Backbone interact. energy: -0.010 local terms energy: -149.247000 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -581.999185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275791 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.593 local terms energy: -155.683630 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -534.135352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.135352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.323378 (E_RNA) where: Base-Base interactions energy: -395.043 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.120 local terms energy: -140.159667 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -529.573262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.573262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.539321 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.604 local terms energy: -131.330813 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -515.634782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.634782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.756137 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -142.398 Base-Backbone interact. energy: 3.559 local terms energy: -129.898365 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -477.973250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.973250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.455845 (E_RNA) where: Base-Base interactions energy: -355.746 where: short stacking energy: -141.008 Base-Backbone interact. energy: -1.124 local terms energy: -124.585150 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -33.692 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: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -481.255814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.255814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.691384 (E_RNA) where: Base-Base interactions energy: -361.544 where: short stacking energy: -134.686 Base-Backbone interact. energy: 1.807 local terms energy: -129.954379 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 8.436 (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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -615.688859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.688859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.751677 (E_RNA) where: Base-Base interactions energy: -447.276 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.001 local terms energy: -168.475069 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -50.528 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: 75 Temperature: 0.950000 Total energy: -598.099394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.099394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.238483 (E_RNA) where: Base-Base interactions energy: -438.623 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.056 local terms energy: -159.559515 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -593.820681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.921893 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.001 local terms energy: -152.000422 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -589.670106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945119 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.012 local terms energy: -153.266451 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -49.514 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -596.340608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.340608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664368 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.003 local terms energy: -157.285745 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.772 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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -527.815128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.815128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.698907 (E_RNA) where: Base-Base interactions energy: -386.437 where: short stacking energy: -137.325 Base-Backbone interact. energy: -0.646 local terms energy: -141.615686 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -39.922 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: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -519.919022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.919022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.693253 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.480 local terms energy: -134.736531 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -37.380 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: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -510.741735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.741735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.785066 (E_RNA) where: Base-Base interactions energy: -374.533 where: short stacking energy: -135.032 Base-Backbone interact. energy: 2.977 local terms energy: -140.229136 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -489.065035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.065035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.489569 (E_RNA) where: Base-Base interactions energy: -360.186 where: short stacking energy: -127.249 Base-Backbone interact. energy: -0.088 local terms energy: -130.215581 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -483.487082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.487082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.851735 (E_RNA) where: Base-Base interactions energy: -361.454 where: short stacking energy: -129.538 Base-Backbone interact. energy: -1.069 local terms energy: -122.329332 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -604.992625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.992625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.606525 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.002 local terms energy: -158.056049 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.062 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: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -602.048007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.233526 (E_RNA) where: Base-Base interactions energy: -439.780 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.076 local terms energy: -162.377303 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -47.302 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: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -595.780183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.032029 (E_RNA) where: Base-Base interactions energy: -439.590 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.588 local terms energy: -155.854540 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -47.848 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: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -586.560181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911272 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.006 local terms energy: -158.801494 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -578.825029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.825029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987945 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.002 local terms energy: -150.571763 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -553.352931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.352931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.978453 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -152.408 Base-Backbone interact. energy: 1.187 local terms energy: -142.935453 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -510.702768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.702768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.800087 (E_RNA) where: Base-Base interactions energy: -371.605 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.312 local terms energy: -141.883095 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -510.134458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.134458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.984300 (E_RNA) where: Base-Base interactions energy: -381.400 where: short stacking energy: -139.282 Base-Backbone interact. energy: -0.244 local terms energy: -130.339935 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -39.200 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: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -513.881092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.881092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.410247 (E_RNA) where: Base-Base interactions energy: -391.095 where: short stacking energy: -146.509 Base-Backbone interact. energy: 2.894 local terms energy: -126.209508 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -39.702 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: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -442.073148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.073148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.348409 (E_RNA) where: Base-Base interactions energy: -339.993 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.147 local terms energy: -105.208477 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -610.911243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.911243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.020541 (E_RNA) where: Base-Base interactions energy: -448.342 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.001 local terms energy: -162.678163 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -47.800 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -604.068064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.068064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.661135 (E_RNA) where: Base-Base interactions energy: -443.651 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.009 local terms energy: -161.001047 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -594.233690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.426411 (E_RNA) where: Base-Base interactions energy: -441.377 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.000 local terms energy: -153.049414 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -582.526073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.526073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.759241 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.611 local terms energy: -150.472746 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -582.277175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.277175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.053914 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.000 local terms energy: -159.155589 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -540.390695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.673693 (E_RNA) where: Base-Base interactions energy: -404.052 where: short stacking energy: -151.737 Base-Backbone interact. energy: -1.145 local terms energy: -136.476750 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -510.364868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.364868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.895265 (E_RNA) where: Base-Base interactions energy: -377.061 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.982 local terms energy: -132.851985 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -507.988931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.988931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.563445 (E_RNA) where: Base-Base interactions energy: -396.719 where: short stacking energy: -142.531 Base-Backbone interact. energy: 0.172 local terms energy: -114.016466 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -514.491788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.491788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.784239 (E_RNA) where: Base-Base interactions energy: -388.482 where: short stacking energy: -146.330 Base-Backbone interact. energy: 0.035 local terms energy: -130.336540 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -37.940 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: 77 Temperature: 1.350000 Total energy: -447.247461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.247461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.593208 (E_RNA) where: Base-Base interactions energy: -317.061 where: short stacking energy: -112.777 Base-Backbone interact. energy: -0.234 local terms energy: -133.298171 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -609.906448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.906448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.119014 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.000 local terms energy: -170.293016 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -50.584 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -590.594535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.594535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.783435 (E_RNA) where: Base-Base interactions energy: -440.545 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.002 local terms energy: -150.501650 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -596.737064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.737064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079323 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.001 local terms energy: -164.606794 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -571.553563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.553563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893453 (E_RNA) where: Base-Base interactions energy: -418.706 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.001 local terms energy: -153.186976 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -45.442 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: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -557.327443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.327443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.476395 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.571 local terms energy: -139.824119 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -41.440 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -571.412555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.412555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.658143 (E_RNA) where: Base-Base interactions energy: -426.048 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.001 local terms energy: -145.608650 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -508.344810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.344810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.703486 (E_RNA) where: Base-Base interactions energy: -378.490 where: short stacking energy: -148.137 Base-Backbone interact. energy: 0.909 local terms energy: -137.122814 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -514.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.861675 (E_RNA) where: Base-Base interactions energy: -397.824 where: short stacking energy: -143.427 Base-Backbone interact. energy: 0.151 local terms energy: -119.188123 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -494.057983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.057983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.079342 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -139.763 Base-Backbone interact. energy: -0.417 local terms energy: -129.478943 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -480.392793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.392793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.093350 (E_RNA) where: Base-Base interactions energy: -367.776 where: short stacking energy: -138.285 Base-Backbone interact. energy: 6.697 local terms energy: -121.013541 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -606.876145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.876145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.105657 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.042 local terms energy: -170.636177 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -605.450711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.450711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.553360 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -167.574 Base-Backbone interact. energy: 0.393 local terms energy: -165.851143 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.870 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: 79 Temperature: 1.000000 Total energy: -602.844223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.844223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.955182 (E_RNA) where: Base-Base interactions energy: -447.293 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.076 local terms energy: -156.343206 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.111 (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: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -583.349558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.349558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.706633 (E_RNA) where: Base-Base interactions energy: -434.093 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.003 local terms energy: -149.610887 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -540.223488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.223488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.438410 (E_RNA) where: Base-Base interactions energy: -385.862 where: short stacking energy: -139.529 Base-Backbone interact. energy: -1.756 local terms energy: -152.820798 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -570.814470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.814470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182333 (E_RNA) where: Base-Base interactions energy: -424.793 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.156 local terms energy: -146.233584 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -516.662166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.662166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.379840 (E_RNA) where: Base-Base interactions energy: -381.847 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.505 local terms energy: -141.027967 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 6.718 (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: 79 Temperature: 1.250000 Total energy: -494.564139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.564139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.723531 (E_RNA) where: Base-Base interactions energy: -370.250 where: short stacking energy: -135.059 Base-Backbone interact. energy: 0.553 local terms energy: -129.026534 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -36.348 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -500.118157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.118157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.480637 (E_RNA) where: Base-Base interactions energy: -371.966 where: short stacking energy: -132.048 Base-Backbone interact. energy: 0.256 local terms energy: -130.769705 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -468.628856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.628856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.329269 (E_RNA) where: Base-Base interactions energy: -342.349 where: short stacking energy: -128.287 Base-Backbone interact. energy: -1.399 local terms energy: -128.580959 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -611.658375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.658375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.898243 (E_RNA) where: Base-Base interactions energy: -449.798 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.021 local terms energy: -162.079759 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.045 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -599.846960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.846960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.127194 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.001 local terms energy: -161.868765 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -592.452175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.452175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.864124 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.001 local terms energy: -163.585847 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -593.851228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.851228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.213018 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.042 local terms energy: -156.668716 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -579.957650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.957650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203475 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.123 local terms energy: -152.888290 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -530.364936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.364936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.387770 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -150.317 Base-Backbone interact. energy: 0.046 local terms energy: -119.047189 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -523.837359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.837359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.360020 (E_RNA) where: Base-Base interactions energy: -385.897 where: short stacking energy: -144.575 Base-Backbone interact. energy: -1.173 local terms energy: -138.289444 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 1.523 (S_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: 80 Temperature: 1.250000 Total energy: -510.155743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.155743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.351777 (E_RNA) where: Base-Base interactions energy: -376.097 where: short stacking energy: -141.794 Base-Backbone interact. energy: 0.238 local terms energy: -137.492886 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -488.006355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.006355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.514418 (E_RNA) where: Base-Base interactions energy: -358.801 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.462 local terms energy: -129.251236 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -38.670 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: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -484.445162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.445162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.648240 (E_RNA) where: Base-Base interactions energy: -351.529 where: short stacking energy: -136.069 Base-Backbone interact. energy: 1.193 local terms energy: -136.673592 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -613.164522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.164522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.423400 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.576 local terms energy: -177.603750 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -50.329 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -604.527673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.527673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.730774 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.435 local terms energy: -172.264279 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -52.586 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -595.432840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544515 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.003 local terms energy: -163.296647 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -586.817011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.817011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.884661 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.000 local terms energy: -157.789644 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.127 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: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -582.765776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.765776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.033581 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.043 local terms energy: -152.922079 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -530.490173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.490173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.260639 (E_RNA) where: Base-Base interactions energy: -400.500 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.501 local terms energy: -130.259722 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -524.965940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.965940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.453479 (E_RNA) where: Base-Base interactions energy: -386.635 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.854 local terms energy: -137.964369 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -499.628375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.628375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.567057 (E_RNA) where: Base-Base interactions energy: -375.967 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.226 local terms energy: -126.374658 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -507.537771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.537771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.692625 (E_RNA) where: Base-Base interactions energy: -369.326 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.305 local terms energy: -139.061899 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -38.781 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: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -477.137923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.137923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.785378 (E_RNA) where: Base-Base interactions energy: -364.396 where: short stacking energy: -144.810 Base-Backbone interact. energy: 0.848 local terms energy: -116.537765 where: bonds (distance) C4'-P energy: -10.181 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -614.848174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.848174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.958003 (E_RNA) where: Base-Base interactions energy: -451.552 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.019 local terms energy: -163.387258 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -52.805 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -600.826207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.826207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.150100 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.477 local terms energy: -164.614466 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -591.358215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.737422 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -169.009 Base-Backbone interact. energy: 0.042 local terms energy: -150.329371 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.511 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: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -592.073815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.073815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195111 (E_RNA) where: Base-Base interactions energy: -437.821 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.001 local terms energy: -154.373271 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.954 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -585.669431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.970785 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.002 local terms energy: -156.386550 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.263 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: 82 Temperature: 1.150000 Total energy: -533.039316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.039316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.340630 (E_RNA) where: Base-Base interactions energy: -395.002 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.164 local terms energy: -138.174998 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -503.310739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.310739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.798722 (E_RNA) where: Base-Base interactions energy: -383.444 where: short stacking energy: -143.060 Base-Backbone interact. energy: 0.884 local terms energy: -126.238566 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 5.488 (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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -510.216950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.216950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.770060 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.158 local terms energy: -134.509049 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -40.887 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: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -506.118630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.118630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.059468 (E_RNA) where: Base-Base interactions energy: -386.006 where: short stacking energy: -145.616 Base-Backbone interact. energy: 0.710 local terms energy: -122.764139 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -478.648632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.648632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.382785 (E_RNA) where: Base-Base interactions energy: -353.781 where: short stacking energy: -137.747 Base-Backbone interact. energy: 1.563 local terms energy: -129.164508 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -610.647085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.647085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.785698 (E_RNA) where: Base-Base interactions energy: -445.769 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.002 local terms energy: -165.014278 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -50.291 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -602.423658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.423658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.644559 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.001 local terms energy: -159.996776 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -594.121806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.121806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.256307 (E_RNA) where: Base-Base interactions energy: -438.396 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.004 local terms energy: -155.856551 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -588.064128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.064128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.195769 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.001 local terms energy: -156.843944 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -593.431523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894046 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.001 local terms energy: -162.866202 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -527.256727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.256727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.659101 (E_RNA) where: Base-Base interactions energy: -403.976 where: short stacking energy: -146.813 Base-Backbone interact. energy: 1.274 local terms energy: -124.956264 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -39.392 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: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -495.644222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.644222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.514108 (E_RNA) where: Base-Base interactions energy: -383.291 where: short stacking energy: -138.840 Base-Backbone interact. energy: 1.367 local terms energy: -118.590010 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -508.141038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.141038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.342098 (E_RNA) where: Base-Base interactions energy: -378.320 where: short stacking energy: -141.096 Base-Backbone interact. energy: 2.209 local terms energy: -134.231999 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -501.407489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.407489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.303168 (E_RNA) where: Base-Base interactions energy: -376.365 where: short stacking energy: -140.246 Base-Backbone interact. energy: 3.679 local terms energy: -133.439201 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -454.972027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.972027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.393315 (E_RNA) where: Base-Base interactions energy: -349.533 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.014 local terms energy: -109.419194 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -613.725476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.725476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.163204 (E_RNA) where: Base-Base interactions energy: -437.325 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.001 local terms energy: -177.153862 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -603.316570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.316570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.486267 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.002 local terms energy: -166.576882 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.291 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: 84 Temperature: 1.000000 Total energy: -593.950579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.950579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.145982 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.005 local terms energy: -163.407621 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -590.718444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.718444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896436 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.123 local terms energy: -151.130772 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -47.025 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: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -587.226350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.226350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.469193 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.002 local terms energy: -159.638439 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.542 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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -529.508426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.508426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.777542 (E_RNA) where: Base-Base interactions energy: -389.904 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.434 local terms energy: -139.439496 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -37.583 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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -515.838153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.838153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.053583 (E_RNA) where: Base-Base interactions energy: -384.616 where: short stacking energy: -149.242 Base-Backbone interact. energy: 1.758 local terms energy: -139.195409 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -517.447129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.447129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.397210 (E_RNA) where: Base-Base interactions energy: -392.337 where: short stacking energy: -143.453 Base-Backbone interact. energy: -0.654 local terms energy: -125.407067 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -478.877472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.877472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.840762 (E_RNA) where: Base-Base interactions energy: -351.645 where: short stacking energy: -136.411 Base-Backbone interact. energy: 0.315 local terms energy: -129.510795 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 1.963 (S_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: 84 Temperature: 1.350000 Total energy: -471.321969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.321969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.949975 (E_RNA) where: Base-Base interactions energy: -347.031 where: short stacking energy: -131.968 Base-Backbone interact. energy: 0.454 local terms energy: -128.411549 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -617.691183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.691183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.782423 (E_RNA) where: Base-Base interactions energy: -447.970 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.000 local terms energy: -169.812394 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -593.103052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.103052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321208 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.003 local terms energy: -158.811072 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -50.211 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: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -597.836844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.123739 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.001 local terms energy: -161.658340 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -600.762347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.096578 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.003 local terms energy: -163.557086 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -51.974 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -585.228254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.228254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467429 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.043 local terms energy: -155.707742 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.241 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: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -526.202081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.202081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.207705 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -143.068 Base-Backbone interact. energy: 3.117 local terms energy: -141.290797 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -530.101520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.101520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.926675 (E_RNA) where: Base-Base interactions energy: -377.074 where: short stacking energy: -139.458 Base-Backbone interact. energy: 0.008 local terms energy: -153.860374 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -40.217 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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -510.798628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.798628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.474646 (E_RNA) where: Base-Base interactions energy: -386.627 where: short stacking energy: -139.743 Base-Backbone interact. energy: 0.036 local terms energy: -125.884250 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -489.090584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.090584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.080073 (E_RNA) where: Base-Base interactions energy: -357.115 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.017 local terms energy: -136.077657 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -491.905792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.905792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.044492 (E_RNA) where: Base-Base interactions energy: -366.338 where: short stacking energy: -129.847 Base-Backbone interact. energy: 2.901 local terms energy: -130.608302 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -608.999134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.999134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.108058 (E_RNA) where: Base-Base interactions energy: -446.480 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.044 local terms energy: -162.584607 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.065 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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -607.852365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.448093 (E_RNA) where: Base-Base interactions energy: -447.628 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.290 local terms energy: -160.530088 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -606.410883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.410883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896965 (E_RNA) where: Base-Base interactions energy: -442.565 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.598 local terms energy: -163.734942 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -594.336113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.336113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.508208 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.002 local terms energy: -156.343145 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -586.850937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.319279 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.001 local terms energy: -160.375449 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -520.978153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.978153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.464533 (E_RNA) where: Base-Base interactions energy: -384.269 where: short stacking energy: -137.187 Base-Backbone interact. energy: 0.861 local terms energy: -138.056214 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -531.535383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.535383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.680220 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.774 local terms energy: -143.881101 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -520.471599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.471599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.178032 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -139.777 Base-Backbone interact. energy: 2.009 local terms energy: -140.837483 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -39.303 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -512.152207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.152207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.060516 (E_RNA) where: Base-Base interactions energy: -385.747 where: short stacking energy: -146.109 Base-Backbone interact. energy: 0.547 local terms energy: -129.860799 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -38.815 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: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -530.105605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.105605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480041 (E_RNA) where: Base-Base interactions energy: -394.661 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.010 local terms energy: -139.332937 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -604.158719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.158719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.496026 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.017 local terms energy: -169.286649 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -605.943382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.943382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.171815 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.043 local terms energy: -163.144532 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -599.533360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.533360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.730024 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.242 local terms energy: -163.910868 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -52.045 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: 87 Temperature: 1.050000 Total energy: -588.152120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.152120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.292493 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.728 local terms energy: -151.242987 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -580.669141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.669141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.764782 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.015 local terms energy: -158.962250 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.363 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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -518.555488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.555488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.895621 (E_RNA) where: Base-Base interactions energy: -380.815 where: short stacking energy: -131.494 Base-Backbone interact. energy: 2.452 local terms energy: -144.532310 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -36.732 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -507.921851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.921851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.713167 (E_RNA) where: Base-Base interactions energy: -372.647 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.480 local terms energy: -135.586558 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -519.982825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.982825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.945342 (E_RNA) where: Base-Base interactions energy: -383.391 where: short stacking energy: -144.068 Base-Backbone interact. energy: 0.010 local terms energy: -139.564286 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -37.458 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -494.045994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.045994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.890284 (E_RNA) where: Base-Base interactions energy: -367.269 where: short stacking energy: -136.482 Base-Backbone interact. energy: 0.706 local terms energy: -128.326510 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -547.830108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.118560 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.655 local terms energy: -139.641822 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -612.100805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.100805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.259205 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -174.495 Base-Backbone interact. energy: -0.001 local terms energy: -174.710381 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -597.387286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.387286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814070 (E_RNA) where: Base-Base interactions energy: -441.127 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.000 local terms energy: -156.686489 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -49.917 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -594.119501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.119501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.262320 (E_RNA) where: Base-Base interactions energy: -444.428 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.044 local terms energy: -149.790832 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -586.403606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.794409 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.021 local terms energy: -153.456956 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -587.270887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472404 (E_RNA) where: Base-Base interactions energy: -435.348 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.003 local terms energy: -152.121242 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -520.197369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.197369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.281353 (E_RNA) where: Base-Base interactions energy: -384.411 where: short stacking energy: -143.618 Base-Backbone interact. energy: 3.380 local terms energy: -143.249604 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -534.721568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.721568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.066629 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -147.141 Base-Backbone interact. energy: 0.031 local terms energy: -132.338823 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -532.073728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.073728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.962795 (E_RNA) where: Base-Base interactions energy: -398.524 where: short stacking energy: -147.573 Base-Backbone interact. energy: 0.499 local terms energy: -134.937160 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -40.768 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: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -558.474416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.474416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.047429 (E_RNA) where: Base-Base interactions energy: -408.501 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.196 local terms energy: -150.350380 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -501.225359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.225359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.802332 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -142.451 Base-Backbone interact. energy: -1.478 local terms energy: -124.319027 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -611.885957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.885957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.198357 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.041 local terms energy: -167.750175 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -51.954 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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -608.742128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.742128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.934721 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -169.352 Base-Backbone interact. energy: 2.049 local terms energy: -164.326526 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -52.691 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -601.094891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.094891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.251148 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.000 local terms energy: -165.070040 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.585 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -577.947639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.947639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322139 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.239 local terms energy: -147.410638 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -589.324010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.324010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716860 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.000 local terms energy: -161.567101 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -536.424734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.424734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.428455 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -145.118 Base-Backbone interact. energy: 1.652 local terms energy: -140.597376 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -523.406692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.406692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.360975 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -141.691 Base-Backbone interact. energy: 0.608 local terms energy: -141.592263 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -566.462525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837479 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.003 local terms energy: -145.356051 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -46.948 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: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -521.328691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.328691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.249952 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -138.906 Base-Backbone interact. energy: -0.220 local terms energy: -143.162241 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -503.487441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.487441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.390318 (E_RNA) where: Base-Base interactions energy: -376.919 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.646 local terms energy: -126.824988 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -35.236 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: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -607.892389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.892389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.953642 (E_RNA) where: Base-Base interactions energy: -446.425 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.446 local terms energy: -161.082679 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -605.588346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.588346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.773561 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.000 local terms energy: -161.813186 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -586.907311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.907311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160375 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -165.266 Base-Backbone interact. energy: 0.423 local terms energy: -159.635402 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.560 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -581.837595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.837595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114863 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.245 local terms energy: -158.258573 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.274 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -585.008859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.419528 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.003 local terms energy: -156.271980 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -49.873 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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -525.664784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.664784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.256521 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -142.821 Base-Backbone interact. energy: -0.415 local terms energy: -132.727155 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -38.376 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -570.852359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.852359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.307925 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.002 local terms energy: -148.984839 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.481 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -499.734790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.734790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.432862 (E_RNA) where: Base-Base interactions energy: -381.307 where: short stacking energy: -135.967 Base-Backbone interact. energy: -0.247 local terms energy: -118.878738 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -36.111 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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -520.071395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.071395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.151319 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.766 local terms energy: -134.106244 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.644 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: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -514.278991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.278991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.858654 (E_RNA) where: Base-Base interactions energy: -388.946 where: short stacking energy: -147.385 Base-Backbone interact. energy: -1.081 local terms energy: -124.831303 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -610.788279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.788279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.040737 (E_RNA) where: Base-Base interactions energy: -447.775 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.124 local terms energy: -163.141306 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -603.166406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.166406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.536505 (E_RNA) where: Base-Base interactions energy: -436.461 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.001 local terms energy: -167.074069 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -51.828 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: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -594.175888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239174 (E_RNA) where: Base-Base interactions energy: -442.016 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.412 local terms energy: -151.810622 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.361 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: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -588.086509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.086509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.211395 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.001 local terms energy: -148.775487 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -577.598700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933991 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.001 local terms energy: -135.115597 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -572.210695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.481539 (E_RNA) where: Base-Base interactions energy: -415.939 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.610 local terms energy: -155.932246 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -518.944833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.944833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.780832 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -138.802 Base-Backbone interact. energy: -0.029 local terms energy: -141.619340 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.901 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -513.489029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.489029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.351597 (E_RNA) where: Base-Base interactions energy: -381.543 where: short stacking energy: -135.214 Base-Backbone interact. energy: -0.950 local terms energy: -131.858561 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -38.544 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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -509.463261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.463261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.255643 (E_RNA) where: Base-Base interactions energy: -390.441 where: short stacking energy: -143.760 Base-Backbone interact. energy: 2.166 local terms energy: -121.980279 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -522.066231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.066231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.496618 (E_RNA) where: Base-Base interactions energy: -396.839 where: short stacking energy: -146.118 Base-Backbone interact. energy: 1.294 local terms energy: -126.951296 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -39.640 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: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -608.145079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.145079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.393481 (E_RNA) where: Base-Base interactions energy: -450.928 where: short stacking energy: -177.671 Base-Backbone interact. energy: -0.001 local terms energy: -157.464529 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -602.201898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.201898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.453003 (E_RNA) where: Base-Base interactions energy: -442.003 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.002 local terms energy: -160.448227 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.736 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: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -599.358397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526392 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.050 local terms energy: -167.856748 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -51.044 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: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -588.296285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.990819 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.001 local terms energy: -158.055745 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -577.149849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.149849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.437259 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.007 local terms energy: -153.097720 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -572.588358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.588358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.958296 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.014 local terms energy: -139.512259 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -523.048108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.048108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.518922 (E_RNA) where: Base-Base interactions energy: -391.239 where: short stacking energy: -142.820 Base-Backbone interact. energy: -1.012 local terms energy: -132.268173 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -495.583160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.583160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.614043 (E_RNA) where: Base-Base interactions energy: -371.731 where: short stacking energy: -137.470 Base-Backbone interact. energy: -0.084 local terms energy: -125.799611 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -499.434026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.434026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.135421 (E_RNA) where: Base-Base interactions energy: -370.848 where: short stacking energy: -137.770 Base-Backbone interact. energy: -0.078 local terms energy: -134.209138 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -505.290856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.290856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.889299 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -142.803 Base-Backbone interact. energy: -0.038 local terms energy: -122.916709 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -606.854851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.854851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.228582 (E_RNA) where: Base-Base interactions energy: -439.828 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.290 local terms energy: -167.110631 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -597.404700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.404700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.894843 (E_RNA) where: Base-Base interactions energy: -433.941 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.001 local terms energy: -163.952956 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -596.035991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.035991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.280877 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.002 local terms energy: -160.294873 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -577.758225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.758225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.297459 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.127 local terms energy: -152.796607 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -50.417 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -584.402884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.402884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.110809 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.333 local terms energy: -150.151334 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -564.081400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.081400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366196 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.042 local terms energy: -139.795803 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -48.517 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: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -520.774361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.774361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.073801 (E_RNA) where: Base-Base interactions energy: -388.403 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.153 local terms energy: -133.518249 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -39.355 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: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -517.827682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.827682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.175849 (E_RNA) where: Base-Base interactions energy: -382.093 where: short stacking energy: -144.316 Base-Backbone interact. energy: 2.270 local terms energy: -139.352944 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -489.661524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.661524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.359612 (E_RNA) where: Base-Base interactions energy: -368.501 where: short stacking energy: -132.847 Base-Backbone interact. energy: -0.082 local terms energy: -122.776531 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 1.698 (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: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -507.483011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.483011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.807455 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -137.055 Base-Backbone interact. energy: -0.392 local terms energy: -129.317673 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -607.988565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.988565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.161958 (E_RNA) where: Base-Base interactions energy: -445.517 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.020 local terms energy: -162.624958 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -51.273 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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -596.966055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.966055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.471260 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.000 local terms energy: -166.867477 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -594.924032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.924032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640541 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.000 local terms energy: -168.450701 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.742 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: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -577.202879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.202879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518301 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.007 local terms energy: -152.189853 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -559.534586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.534586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.804981 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.003 local terms energy: -145.858648 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -584.769789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880300 (E_RNA) where: Base-Base interactions energy: -428.589 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.008 local terms energy: -156.283277 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -521.802076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.802076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.127806 (E_RNA) where: Base-Base interactions energy: -392.283 where: short stacking energy: -144.591 Base-Backbone interact. energy: -0.268 local terms energy: -130.576436 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -40.634 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -518.688080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.688080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.326704 (E_RNA) where: Base-Base interactions energy: -387.904 where: short stacking energy: -152.447 Base-Backbone interact. energy: 0.182 local terms energy: -131.604868 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -532.928292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.928292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.674865 (E_RNA) where: Base-Base interactions energy: -377.027 where: short stacking energy: -142.842 Base-Backbone interact. energy: -1.010 local terms energy: -155.637281 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -40.561 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -487.455892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.455892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.772418 (E_RNA) where: Base-Base interactions energy: -360.204 where: short stacking energy: -133.975 Base-Backbone interact. energy: -0.234 local terms energy: -129.335226 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -613.512813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.512813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.752406 (E_RNA) where: Base-Base interactions energy: -451.285 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.575 local terms energy: -161.892285 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -600.894268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.894268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.256019 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.283 local terms energy: -164.033543 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -592.384594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506390 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.002 local terms energy: -159.051984 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -580.699895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.699895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952575 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.006 local terms energy: -145.375752 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -575.883372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.339426 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.002 local terms energy: -150.225424 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -577.435209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663667 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.001 local terms energy: -152.166011 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -51.206 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: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -519.267945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.267945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.110187 (E_RNA) where: Base-Base interactions energy: -389.520 where: short stacking energy: -140.720 Base-Backbone interact. energy: 4.188 local terms energy: -135.778112 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -518.333131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.333131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.778530 (E_RNA) where: Base-Base interactions energy: -379.351 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.219 local terms energy: -140.208587 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -42.934 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: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -521.775775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.775775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.288004 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -146.793 Base-Backbone interact. energy: 1.802 local terms energy: -129.820587 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -484.244107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.244107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.192926 (E_RNA) where: Base-Base interactions energy: -357.983 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.341 local terms energy: -127.868300 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -37.785 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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -601.430285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.831912 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -174.202 Base-Backbone interact. energy: -0.003 local terms energy: -156.633734 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -48.125 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: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -608.606183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.606183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.922088 (E_RNA) where: Base-Base interactions energy: -438.051 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.007 local terms energy: -170.863997 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -51.382 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: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -590.225697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.535987 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.166 local terms energy: -162.264236 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -587.055979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216397 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.000 local terms energy: -154.544892 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.160 (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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -584.515377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.515377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.980824 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.239 local terms energy: -156.718986 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -49.892 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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -570.841693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452327 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -160.449 Base-Backbone interact. energy: 0.794 local terms energy: -142.583164 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -46.428 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: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -536.521937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.521937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.059897 (E_RNA) where: Base-Base interactions energy: -391.156 where: short stacking energy: -154.081 Base-Backbone interact. energy: 0.253 local terms energy: -146.156627 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -523.353158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.353158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.636906 (E_RNA) where: Base-Base interactions energy: -388.175 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.296 local terms energy: -136.165382 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -524.239792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.239792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.084856 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.464 local terms energy: -129.678718 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -494.914314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.914314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.933679 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -143.098 Base-Backbone interact. energy: 1.967 local terms energy: -123.732254 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -602.110109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.110109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372107 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.237 local terms energy: -155.698491 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -610.289415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.289415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.362199 (E_RNA) where: Base-Base interactions energy: -445.664 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.280 local terms energy: -164.418438 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -593.050860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.050860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.219026 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.044 local terms energy: -162.665503 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -592.736932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.736932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.834344 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.001 local terms energy: -157.340262 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -586.066563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.066563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.350373 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.001 local terms energy: -152.000056 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.300 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -535.327667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.327667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304692 (E_RNA) where: Base-Base interactions energy: -390.736 where: short stacking energy: -140.335 Base-Backbone interact. energy: -1.766 local terms energy: -143.802693 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -566.774018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.774018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536199 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.637 local terms energy: -151.969439 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -49.526 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -527.175194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.175194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.439358 (E_RNA) where: Base-Base interactions energy: -394.846 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.425 local terms energy: -132.167971 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -513.743464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.743464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.069932 (E_RNA) where: Base-Base interactions energy: -380.074 where: short stacking energy: -145.562 Base-Backbone interact. energy: 1.278 local terms energy: -136.274507 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -41.198 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -481.688009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.688009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.431116 (E_RNA) where: Base-Base interactions energy: -369.066 where: short stacking energy: -137.337 Base-Backbone interact. energy: -0.154 local terms energy: -115.210685 where: bonds (distance) C4'-P energy: -5.252 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -38.713 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: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -605.540488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.597508 (E_RNA) where: Base-Base interactions energy: -451.020 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.083 local terms energy: -154.493954 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.256 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -605.039635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.039635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477372 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.009 local terms energy: -166.047332 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -593.455014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.455014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.029145 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.002 local terms energy: -169.131748 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -586.471359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.531309 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.008 local terms energy: -158.251926 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -50.558 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: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -591.589101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010642 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.280 local terms energy: -157.270302 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.074 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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -534.460667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.460667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.344658 (E_RNA) where: Base-Base interactions energy: -394.732 where: short stacking energy: -144.398 Base-Backbone interact. energy: -0.591 local terms energy: -140.021416 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -39.871 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: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -518.799545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.799545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.431208 (E_RNA) where: Base-Base interactions energy: -378.557 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.762 local terms energy: -141.112010 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 1.632 (S_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: 98 Temperature: 1.250000 Total energy: -567.030601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.229622 (E_RNA) where: Base-Base interactions energy: -414.651 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.003 local terms energy: -152.575659 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -515.304911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.304911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.537147 (E_RNA) where: Base-Base interactions energy: -386.424 where: short stacking energy: -140.831 Base-Backbone interact. energy: -1.655 local terms energy: -127.458188 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -39.313 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -465.697443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.697443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.091988 (E_RNA) where: Base-Base interactions energy: -345.407 where: short stacking energy: -122.681 Base-Backbone interact. energy: -0.129 local terms energy: -121.556457 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -33.968 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: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -612.911995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.911995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.097780 (E_RNA) where: Base-Base interactions energy: -449.575 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.042 local terms energy: -163.480141 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.623 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: 99 Temperature: 0.950000 Total energy: -597.607134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.607134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802645 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.001 local terms energy: -165.103610 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -590.708329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.393768 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.164 local terms energy: -155.805689 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -591.858783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.858783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.969405 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.001 local terms energy: -155.193857 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.882 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -584.281862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.854356 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.067 local terms energy: -144.755890 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -48.247 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: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -542.705469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.705469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.014901 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -143.284 Base-Backbone interact. energy: 1.897 local terms energy: -142.620852 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -38.866 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -526.997642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.997642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.189408 (E_RNA) where: Base-Base interactions energy: -407.981 where: short stacking energy: -151.679 Base-Backbone interact. energy: 0.716 local terms energy: -119.924282 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -37.329 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: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -515.649399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.649399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.823166 (E_RNA) where: Base-Base interactions energy: -377.664 where: short stacking energy: -141.678 Base-Backbone interact. energy: 0.882 local terms energy: -140.041745 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -38.766 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: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -559.220618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.220618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.592049 (E_RNA) where: Base-Base interactions energy: -413.408 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.001 local terms energy: -146.183087 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -466.654991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.654991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.328192 (E_RNA) where: Base-Base interactions energy: -343.310 where: short stacking energy: -125.265 Base-Backbone interact. energy: 2.424 local terms energy: -128.442995 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 2.673 (S_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: 100 Temperature: 0.900000 Total energy: -605.057850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.057850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402541 (E_RNA) where: Base-Base interactions energy: -437.970 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.043 local terms energy: -167.389782 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.566 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: 100 Temperature: 0.950000 Total energy: -602.027112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.027112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.293028 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.001 local terms energy: -165.249327 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -49.755 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -592.788623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274025 (E_RNA) where: Base-Base interactions energy: -433.970 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.001 local terms energy: -159.303161 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.219 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: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -590.776630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.776630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.075535 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.634 local terms energy: -154.066920 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.493 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -545.829617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.829617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.480029 (E_RNA) where: Base-Base interactions energy: -397.754 where: short stacking energy: -147.533 Base-Backbone interact. energy: 0.372 local terms energy: -149.098110 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -583.085540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.085540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282861 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.002 local terms energy: -158.385792 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -49.588 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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -536.054252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.054252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.007161 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -147.266 Base-Backbone interact. energy: 1.319 local terms energy: -140.890848 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -527.175543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.175543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.920853 (E_RNA) where: Base-Base interactions energy: -395.909 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.481 local terms energy: -131.530793 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -38.572 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: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -559.078985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.078985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457807 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.007 local terms energy: -134.065526 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -479.326550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.326550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.651097 (E_RNA) where: Base-Base interactions energy: -365.993 where: short stacking energy: -135.348 Base-Backbone interact. energy: 1.115 local terms energy: -117.772299 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -601.697767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.697767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.131957 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.002 local terms energy: -166.900887 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -610.681159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.681159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.829415 (E_RNA) where: Base-Base interactions energy: -445.645 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.001 local terms energy: -165.183155 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -589.394301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.394301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.601561 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.239 local terms energy: -164.210949 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -51.368 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: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -593.549590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.549590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.234913 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.001 local terms energy: -161.995256 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -556.696693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202852 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -143.131 Base-Backbone interact. energy: 0.068 local terms energy: -147.651856 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -537.687473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.687473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.157695 (E_RNA) where: Base-Base interactions energy: -398.617 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.579 local terms energy: -138.961684 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -564.342931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.342931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.030535 (E_RNA) where: Base-Base interactions energy: -402.187 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.240 local terms energy: -162.603326 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.311 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: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -570.709607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.709607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283262 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.411 local terms energy: -146.953897 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -510.833474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.833474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.757300 (E_RNA) where: Base-Base interactions energy: -381.655 where: short stacking energy: -143.154 Base-Backbone interact. energy: -1.118 local terms energy: -128.985117 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -489.042449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.042449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.772007 (E_RNA) where: Base-Base interactions energy: -361.089 where: short stacking energy: -128.814 Base-Backbone interact. energy: -0.442 local terms energy: -131.886724 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -609.626331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.626331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.805195 (E_RNA) where: Base-Base interactions energy: -446.239 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.000 local terms energy: -163.565740 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -607.792049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.792049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.292780 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.001 local terms energy: -169.879468 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -601.652420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.652420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836303 (E_RNA) where: Base-Base interactions energy: -435.187 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.001 local terms energy: -166.648754 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -51.533 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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -589.459704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.651659 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.000 local terms energy: -159.228599 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.830 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: 102 Temperature: 1.100000 Total energy: -546.684857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.684857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.386654 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.533 local terms energy: -136.194762 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -533.931329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.931329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.232558 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.930 local terms energy: -137.586489 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -554.837315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.837315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286705 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.021 local terms energy: -141.730782 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -575.980140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.105606 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.001 local terms energy: -156.346108 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -48.095 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: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -507.883068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.883068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.062704 (E_RNA) where: Base-Base interactions energy: -365.039 where: short stacking energy: -137.688 Base-Backbone interact. energy: -0.338 local terms energy: -143.685743 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -473.054272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.054272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.301204 (E_RNA) where: Base-Base interactions energy: -352.028 where: short stacking energy: -127.670 Base-Backbone interact. energy: 0.007 local terms energy: -123.279807 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 2.247 (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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -611.321314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.321314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.395013 (E_RNA) where: Base-Base interactions energy: -447.066 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.001 local terms energy: -164.328075 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -603.734836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.734836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.808696 (E_RNA) where: Base-Base interactions energy: -436.892 where: short stacking energy: -168.601 Base-Backbone interact. energy: 0.295 local terms energy: -167.210971 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -596.213874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.213874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.336214 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.240 local terms energy: -164.993948 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -581.625733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939109 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.000 local terms energy: -155.440759 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -540.115145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.115145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.696935 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.747 local terms energy: -142.205057 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -574.128855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.128855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.182040 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.004 local terms energy: -146.323656 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -531.532584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.532584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.361071 (E_RNA) where: Base-Base interactions energy: -387.473 where: short stacking energy: -140.806 Base-Backbone interact. energy: 1.688 local terms energy: -146.575888 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -575.593998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.593998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.904428 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.002 local terms energy: -158.649493 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -48.612 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: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -503.067786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.067786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.101136 (E_RNA) where: Base-Base interactions energy: -370.165 where: short stacking energy: -136.809 Base-Backbone interact. energy: 0.255 local terms energy: -137.191418 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -473.370007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.370007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.135782 (E_RNA) where: Base-Base interactions energy: -347.050 where: short stacking energy: -123.835 Base-Backbone interact. energy: 0.069 local terms energy: -128.155229 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -620.603295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.603295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.724571 (E_RNA) where: Base-Base interactions energy: -448.337 where: short stacking energy: -175.523 Base-Backbone interact. energy: -0.041 local terms energy: -172.346176 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.461 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -599.025958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.320031 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.000 local terms energy: -164.247190 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -591.871635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.871635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412368 (E_RNA) where: Base-Base interactions energy: -437.589 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.004 local terms energy: -154.819994 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.231 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -591.887131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.887131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.040485 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.001 local terms energy: -153.733175 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -50.148 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -585.743762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.743762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043483 (E_RNA) where: Base-Base interactions energy: -430.958 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.004 local terms energy: -155.081590 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -537.398826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.398826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.684119 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -149.782 Base-Backbone interact. energy: -1.144 local terms energy: -139.763655 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -33.931 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: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -571.172224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.172224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570664 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.010 local terms energy: -150.418385 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -519.184116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.184116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.670544 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -141.497 Base-Backbone interact. energy: 3.601 local terms energy: -130.616707 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -496.070725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.070725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.667400 (E_RNA) where: Base-Base interactions energy: -377.301 where: short stacking energy: -137.199 Base-Backbone interact. energy: -1.132 local terms energy: -120.234486 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 2.597 (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: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -480.052056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.052056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.494549 (E_RNA) where: Base-Base interactions energy: -351.712 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.336 local terms energy: -132.446724 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -610.154991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.154991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.312679 (E_RNA) where: Base-Base interactions energy: -448.231 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.211 local terms energy: -161.870994 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -600.257009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.257009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.631484 (E_RNA) where: Base-Base interactions energy: -443.811 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.365 local terms energy: -156.455537 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -587.871468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.871468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135048 (E_RNA) where: Base-Base interactions energy: -428.176 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.217 local terms energy: -159.742264 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -49.648 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -590.481351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.481351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655126 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.219 local terms energy: -150.297295 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -581.144007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.144007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.413294 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.579 local terms energy: -159.383557 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -49.024 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: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -574.086879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.086879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.324808 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.001 local terms energy: -144.990192 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -50.112 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -531.047276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.047276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.624084 (E_RNA) where: Base-Base interactions energy: -396.105 where: short stacking energy: -141.773 Base-Backbone interact. energy: -0.221 local terms energy: -135.297335 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -499.972268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.972268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.697489 (E_RNA) where: Base-Base interactions energy: -371.207 where: short stacking energy: -136.236 Base-Backbone interact. energy: 0.288 local terms energy: -131.778262 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -511.446137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.446137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.453345 (E_RNA) where: Base-Base interactions energy: -381.714 where: short stacking energy: -139.285 Base-Backbone interact. energy: 0.184 local terms energy: -130.923808 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -36.226 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: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -500.944351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.944351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.555285 (E_RNA) where: Base-Base interactions energy: -390.841 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.238 local terms energy: -110.477131 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -609.129417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.129417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.291878 (E_RNA) where: Base-Base interactions energy: -446.087 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.003 local terms energy: -163.202065 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -49.497 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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -588.902279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.902279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.119780 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.047 local terms energy: -161.734083 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -51.604 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -597.078647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.078647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.234829 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.004 local terms energy: -159.687223 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -587.097820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278689 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.280 local terms energy: -151.053576 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -578.810078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.810078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.873280 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.124 local terms energy: -160.395338 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.006 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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -581.786056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.786056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111782 (E_RNA) where: Base-Base interactions energy: -426.107 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.001 local terms energy: -156.004188 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -519.747031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.747031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.135735 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -140.332 Base-Backbone interact. energy: 0.423 local terms energy: -127.811453 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -502.050286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.050286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.860887 (E_RNA) where: Base-Base interactions energy: -383.886 where: short stacking energy: -147.464 Base-Backbone interact. energy: -1.340 local terms energy: -119.635262 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -10.149 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -497.304398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.304398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.302431 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -134.504 Base-Backbone interact. energy: 0.030 local terms energy: -123.338836 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -510.463057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.463057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.864861 (E_RNA) where: Base-Base interactions energy: -385.002 where: short stacking energy: -143.783 Base-Backbone interact. energy: 1.909 local terms energy: -128.772794 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -41.717 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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -611.679346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.679346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.806105 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -176.552 Base-Backbone interact. energy: -0.001 local terms energy: -167.020389 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -606.867235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.867235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077503 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -165.440 Base-Backbone interact. energy: 0.181 local terms energy: -171.796629 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -589.788535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.884231 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.003 local terms energy: -158.767267 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -583.610604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107001 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.003 local terms energy: -160.972313 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -584.186069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.186069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407761 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.632 local terms energy: -154.682964 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -576.773483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.261599 (E_RNA) where: Base-Base interactions energy: -415.876 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.002 local terms energy: -161.384038 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.672 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -518.233079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.233079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.614653 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -136.817 Base-Backbone interact. energy: 0.471 local terms energy: -140.659978 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -517.076718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.076718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.654692 (E_RNA) where: Base-Base interactions energy: -385.468 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.115 local terms energy: -132.072253 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -36.758 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: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -506.778090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.778090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.327121 (E_RNA) where: Base-Base interactions energy: -370.142 where: short stacking energy: -139.686 Base-Backbone interact. energy: -0.231 local terms energy: -137.953931 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -39.068 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: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -518.798427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.798427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.728285 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.272 local terms energy: -135.341467 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -605.656768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732673 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.001 local terms energy: -167.292347 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -602.256996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.256996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.598729 (E_RNA) where: Base-Base interactions energy: -443.576 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.009 local terms energy: -159.088589 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -587.030994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.030994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.077502 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -170.604 Base-Backbone interact. energy: 0.840 local terms energy: -156.218851 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -583.788511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.788511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.978956 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.001 local terms energy: -151.157915 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -580.645843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.645843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.674185 (E_RNA) where: Base-Base interactions energy: -437.375 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.001 local terms energy: -143.298620 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -583.620446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.095915 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.002 local terms energy: -149.223783 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -47.847 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -516.275252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.945554 (E_RNA) where: Base-Base interactions energy: -398.822 where: short stacking energy: -148.744 Base-Backbone interact. energy: 6.737 local terms energy: -124.860964 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -40.059 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -505.866475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.866475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.493339 (E_RNA) where: Base-Base interactions energy: -383.744 where: short stacking energy: -142.441 Base-Backbone interact. energy: -0.628 local terms energy: -124.121717 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -511.388827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.388827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.216755 (E_RNA) where: Base-Base interactions energy: -379.687 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.460 local terms energy: -132.070260 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -488.418221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.418221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.289952 (E_RNA) where: Base-Base interactions energy: -366.822 where: short stacking energy: -131.818 Base-Backbone interact. energy: 0.207 local terms energy: -123.674232 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -608.847373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.847373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.213437 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.211 local terms energy: -163.080556 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -50.266 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -603.915376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.915376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.147402 (E_RNA) where: Base-Base interactions energy: -437.922 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.001 local terms energy: -167.247234 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -584.251249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.251249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.506654 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.042 local terms energy: -150.111066 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.200 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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -586.897349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.897349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.379115 (E_RNA) where: Base-Base interactions energy: -431.748 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.009 local terms energy: -155.622159 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.973 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -584.005815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.005815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.168235 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.218 local terms energy: -160.512000 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.004 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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -572.693139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.693139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.890071 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.577 local terms energy: -152.371011 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -501.122184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.122184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.577495 (E_RNA) where: Base-Base interactions energy: -362.591 where: short stacking energy: -131.209 Base-Backbone interact. energy: -0.031 local terms energy: -138.955481 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -525.993964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.993964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.473068 (E_RNA) where: Base-Base interactions energy: -397.800 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.261 local terms energy: -128.412206 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -498.981545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.981545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.640155 (E_RNA) where: Base-Base interactions energy: -364.500 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.044 local terms energy: -135.096070 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -495.600568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.600568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.720965 (E_RNA) where: Base-Base interactions energy: -371.909 where: short stacking energy: -140.604 Base-Backbone interact. energy: 3.408 local terms energy: -129.220398 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 2.120 (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: 110 Temperature: 0.900000 Total energy: -611.195572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.195572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.507104 (E_RNA) where: Base-Base interactions energy: -444.156 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.122 local terms energy: -167.229091 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -604.790547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.790547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.986874 (E_RNA) where: Base-Base interactions energy: -448.180 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.165 local terms energy: -158.083722 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -584.953662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.400664 (E_RNA) where: Base-Base interactions energy: -427.704 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.039 local terms energy: -157.657435 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -49.045 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -588.611270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.836521 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.001 local terms energy: -157.964832 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.519 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: 110 Temperature: 1.100000 Total energy: -581.785060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.144838 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.002 local terms energy: -155.297682 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -573.807051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.082356 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.007 local terms energy: -147.930194 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -46.120 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: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -532.583020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.583020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.508794 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.010 local terms energy: -145.026290 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -487.404853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.404853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.503553 (E_RNA) where: Base-Base interactions energy: -353.666 where: short stacking energy: -132.263 Base-Backbone interact. energy: 0.095 local terms energy: -135.932161 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -35.272 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -513.666025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.607223 (E_RNA) where: Base-Base interactions energy: -375.949 where: short stacking energy: -137.340 Base-Backbone interact. energy: 1.682 local terms energy: -140.339913 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -39.755 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: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -510.761342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.761342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.202466 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -150.471 Base-Backbone interact. energy: -1.672 local terms energy: -122.088094 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -605.273003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.273003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.424236 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.041 local terms energy: -166.667194 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -50.924 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: 111 Temperature: 0.950000 Total energy: -588.090533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.090533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.285684 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.015 local terms energy: -158.298450 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.937 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -580.049304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.049304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249645 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.015 local terms energy: -142.334566 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -585.528434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.528434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.073205 (E_RNA) where: Base-Base interactions energy: -432.289 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.000 local terms energy: -153.783885 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.634 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -577.602272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.079445 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -162.759 Base-Backbone interact. energy: 0.179 local terms energy: -155.813846 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.962 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: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -544.973027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.973027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.257855 (E_RNA) where: Base-Base interactions energy: -417.061 where: short stacking energy: -158.570 Base-Backbone interact. energy: 1.082 local terms energy: -130.279234 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -566.678727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.678727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.116066 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.001 local terms energy: -148.611861 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -502.377210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.377210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.007965 (E_RNA) where: Base-Base interactions energy: -375.107 where: short stacking energy: -140.563 Base-Backbone interact. energy: 0.479 local terms energy: -132.379175 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -501.604786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.604786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.244371 (E_RNA) where: Base-Base interactions energy: -369.160 where: short stacking energy: -131.271 Base-Backbone interact. energy: 0.113 local terms energy: -133.197365 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -35.870 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: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -521.788730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.788730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.520024 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -145.822 Base-Backbone interact. energy: -2.675 local terms energy: -127.997305 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -613.055441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.055441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.256759 (E_RNA) where: Base-Base interactions energy: -444.226 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.157 local terms energy: -168.874454 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -52.358 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: 112 Temperature: 0.950000 Total energy: -594.343342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.343342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.779511 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.001 local terms energy: -157.929683 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -48.167 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -594.480211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.480211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540765 (E_RNA) where: Base-Base interactions energy: -438.920 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.001 local terms energy: -155.619607 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -578.927357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.927357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.044351 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.007 local terms energy: -148.123388 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.270 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: 112 Temperature: 1.100000 Total energy: -590.785769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.785769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.838462 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.001 local terms energy: -156.549434 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -47.593 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: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -539.656036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.656036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.160195 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -151.250 Base-Backbone interact. energy: 0.112 local terms energy: -130.450120 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -561.560902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959753 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.296 local terms energy: -142.170771 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -46.767 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: 112 Temperature: 1.250000 Total energy: -511.098448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.098448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.657888 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -146.310 Base-Backbone interact. energy: -0.501 local terms energy: -139.647514 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -38.887 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -500.233858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.233858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.038014 (E_RNA) where: Base-Base interactions energy: -376.838 where: short stacking energy: -137.781 Base-Backbone interact. energy: 1.696 local terms energy: -125.895977 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -40.828 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: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -469.724759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.724759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.072841 (E_RNA) where: Base-Base interactions energy: -361.669 where: short stacking energy: -141.061 Base-Backbone interact. energy: 2.455 local terms energy: -112.858286 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 2.348 (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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -609.638354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.638354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.844883 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.043 local terms energy: -175.076301 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -49.625 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: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -598.795734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.795734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.977653 (E_RNA) where: Base-Base interactions energy: -438.831 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.011 local terms energy: -160.135835 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.257 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: 113 Temperature: 1.000000 Total energy: -596.481645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.481645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.562255 (E_RNA) where: Base-Base interactions energy: -447.083 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.166 local terms energy: -149.313711 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -586.388083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.388083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609988 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.412 local terms energy: -154.021566 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -581.658561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.658561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.158471 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.083 local terms energy: -155.947271 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -578.038766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.038766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.253824 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.005 local terms energy: -161.905301 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -541.444694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.444694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.449567 (E_RNA) where: Base-Base interactions energy: -395.562 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.062 local terms energy: -146.825853 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -42.623 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: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -509.249706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.249706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.862105 (E_RNA) where: Base-Base interactions energy: -366.974 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.990 local terms energy: -141.898517 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -505.915222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.915222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.381866 (E_RNA) where: Base-Base interactions energy: -378.539 where: short stacking energy: -139.097 Base-Backbone interact. energy: -2.204 local terms energy: -128.378592 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -474.137062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.137062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.006161 (E_RNA) where: Base-Base interactions energy: -354.941 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.017 local terms energy: -123.048101 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -604.217049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.217049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.462341 (E_RNA) where: Base-Base interactions energy: -445.075 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.004 local terms energy: -159.383477 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -615.746869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.746869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.007030 (E_RNA) where: Base-Base interactions energy: -441.074 where: short stacking energy: -170.222 Base-Backbone interact. energy: 0.186 local terms energy: -175.119253 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -49.043 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: 114 Temperature: 1.000000 Total energy: -596.235510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431941 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.219 local terms energy: -165.188449 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.408 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: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -584.939933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.140423 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.122 local terms energy: -151.036946 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -590.002269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.002269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582738 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.423 local terms energy: -165.247569 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -564.780415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.780415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.042468 (E_RNA) where: Base-Base interactions energy: -424.040 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.172 local terms energy: -140.830942 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -49.098 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -530.673127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.673127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.323205 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -154.998 Base-Backbone interact. energy: 11.418 local terms energy: -128.791998 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -526.505171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.505171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.934635 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -146.319 Base-Backbone interact. energy: 2.354 local terms energy: -139.280451 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 1.429 (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: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -524.656936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.656936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.813383 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -151.895 Base-Backbone interact. energy: -1.438 local terms energy: -128.633828 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -449.448913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.448913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.639435 (E_RNA) where: Base-Base interactions energy: -344.428 where: short stacking energy: -130.175 Base-Backbone interact. energy: 0.078 local terms energy: -109.289393 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -605.778311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.778311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.920670 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.282 local terms energy: -170.414803 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -49.991 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -601.775175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067209 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.001 local terms energy: -169.846517 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -51.720 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: 115 Temperature: 1.000000 Total energy: -605.913401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.913401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.026779 (E_RNA) where: Base-Base interactions energy: -444.656 where: short stacking energy: -173.562 Base-Backbone interact. energy: -0.372 local terms energy: -160.998359 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -591.355153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.566377 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.005 local terms energy: -162.214258 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -580.386884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723337 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -163.118 Base-Backbone interact. energy: -1.282 local terms energy: -151.431793 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -561.433785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.433785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.542626 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.001 local terms energy: -142.449933 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -537.212757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.212757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049687 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.587 local terms energy: -151.978787 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -511.434941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.434941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.613638 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.503 local terms energy: -125.272208 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -515.367657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.367657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.432381 (E_RNA) where: Base-Base interactions energy: -374.972 where: short stacking energy: -140.420 Base-Backbone interact. energy: 0.550 local terms energy: -146.010527 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -445.036349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.036349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.442652 (E_RNA) where: Base-Base interactions energy: -324.658 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.089 local terms energy: -131.695418 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 11.406 (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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -610.090503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.090503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.391718 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.481 local terms energy: -169.352184 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -604.501005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.501005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.785198 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.000 local terms energy: -160.799555 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -603.951197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.951197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.283792 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.002 local terms energy: -168.737722 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -596.342708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.480481 (E_RNA) where: Base-Base interactions energy: -445.887 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.000 local terms energy: -150.593438 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.846 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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -573.599005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.599005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.722414 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.004 local terms energy: -158.137766 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -571.817909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.817909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287637 (E_RNA) where: Base-Base interactions energy: -431.096 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.001 local terms energy: -141.266294 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -532.143118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.143118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.621277 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -147.070 Base-Backbone interact. energy: 0.644 local terms energy: -130.279420 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -514.934465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.934465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.424942 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.574 local terms energy: -128.350893 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -461.008535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.008535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.985676 (E_RNA) where: Base-Base interactions energy: -350.684 where: short stacking energy: -141.021 Base-Backbone interact. energy: 1.919 local terms energy: -117.221185 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 4.977 (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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -492.945653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.945653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.107539 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.626 local terms energy: -119.295991 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -603.087945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.087945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.488386 (E_RNA) where: Base-Base interactions energy: -449.387 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.004 local terms energy: -154.097356 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -599.237905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.592234 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.045 local terms energy: -170.396734 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -592.389708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.389708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.877246 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.004 local terms energy: -159.858389 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.136 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -578.087335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.087335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.488659 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.001 local terms energy: -149.625585 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -588.475853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.942149 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.003 local terms energy: -160.550027 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.344 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: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -538.848964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.848964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.642454 (E_RNA) where: Base-Base interactions energy: -398.580 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.067 local terms energy: -140.996330 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -569.605223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686214 (E_RNA) where: Base-Base interactions energy: -424.880 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.007 local terms energy: -144.799441 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -47.108 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: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -516.045942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.045942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.299102 (E_RNA) where: Base-Base interactions energy: -383.434 where: short stacking energy: -143.698 Base-Backbone interact. energy: 2.697 local terms energy: -136.562587 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -450.921747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.921747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.695318 (E_RNA) where: Base-Base interactions energy: -323.700 where: short stacking energy: -131.301 Base-Backbone interact. energy: -0.005 local terms energy: -132.990343 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -487.814464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.814464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.248718 (E_RNA) where: Base-Base interactions energy: -359.716 where: short stacking energy: -132.572 Base-Backbone interact. energy: -1.281 local terms energy: -130.252358 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -37.254 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -602.566908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.566908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077082 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -169.712 Base-Backbone interact. energy: -1.174 local terms energy: -169.212107 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -604.607300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.607300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.028243 (E_RNA) where: Base-Base interactions energy: -442.004 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.246 local terms energy: -162.778365 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -52.538 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: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -584.555685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.555685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611887 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.001 local terms energy: -150.111192 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -46.274 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -594.557762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.557762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.827684 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.282 local terms energy: -160.844369 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -587.603133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.603133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093065 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.000 local terms energy: -157.237261 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -532.633556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.633556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.354717 (E_RNA) where: Base-Base interactions energy: -400.024 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.203 local terms energy: -133.128183 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -569.371557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.992190 (E_RNA) where: Base-Base interactions energy: -422.225 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.412 local terms energy: -147.354791 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -508.621351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.621351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.547229 (E_RNA) where: Base-Base interactions energy: -381.503 where: short stacking energy: -136.830 Base-Backbone interact. energy: -2.243 local terms energy: -125.801862 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -477.523270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.523270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.980244 (E_RNA) where: Base-Base interactions energy: -354.190 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.008 local terms energy: -126.782457 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 3.457 (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: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -493.555672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.555672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.925411 (E_RNA) where: Base-Base interactions energy: -381.341 where: short stacking energy: -138.783 Base-Backbone interact. energy: 3.090 local terms energy: -118.674186 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 3.370 (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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -606.269692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.269692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.380041 (E_RNA) where: Base-Base interactions energy: -438.733 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.008 local terms energy: -167.639652 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -607.480996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.480996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.694300 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.001 local terms energy: -171.309253 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -594.049661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342751 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.126 local terms energy: -160.493273 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.806 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -591.147907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.147907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.330417 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.001 local terms energy: -159.864823 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.142 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -584.204755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.204755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.586374 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.001 local terms energy: -152.125965 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -569.900778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.104646 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.007 local terms energy: -152.468099 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -527.725568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.725568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.987177 (E_RNA) where: Base-Base interactions energy: -385.960 where: short stacking energy: -143.044 Base-Backbone interact. energy: 1.073 local terms energy: -145.099872 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -38.988 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -524.018406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.018406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.305127 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -141.026 Base-Backbone interact. energy: 0.487 local terms energy: -124.882833 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -530.557026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.557026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.927865 (E_RNA) where: Base-Base interactions energy: -402.375 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.454 local terms energy: -128.099509 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -481.719312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.719312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.897428 (E_RNA) where: Base-Base interactions energy: -364.614 where: short stacking energy: -139.401 Base-Backbone interact. energy: 0.669 local terms energy: -122.953119 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -34.629 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: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -610.328159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.328159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.461758 (E_RNA) where: Base-Base interactions energy: -447.182 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.122 local terms energy: -163.158055 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -593.299578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.299578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911541 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.002 local terms energy: -161.453385 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.713 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: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -580.762616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.762616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158168 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.023 local terms energy: -155.735436 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -591.523263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.523263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340763 (E_RNA) where: Base-Base interactions energy: -428.754 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.363 local terms energy: -163.223749 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -584.568030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.568030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.719512 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -167.525 Base-Backbone interact. energy: 0.038 local terms energy: -154.216278 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.199 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: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -573.284576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.284576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.716876 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -173.646 Base-Backbone interact. energy: -0.004 local terms energy: -143.129715 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -508.293834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.293834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.142905 (E_RNA) where: Base-Base interactions energy: -371.643 where: short stacking energy: -127.474 Base-Backbone interact. energy: -0.485 local terms energy: -137.015514 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -39.122 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: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -517.185763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.185763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.892812 (E_RNA) where: Base-Base interactions energy: -388.018 where: short stacking energy: -149.554 Base-Backbone interact. energy: 1.855 local terms energy: -131.729852 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -548.768744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.768744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.770579 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.156 local terms energy: -133.957484 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -474.439138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.439138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.885996 (E_RNA) where: Base-Base interactions energy: -347.331 where: short stacking energy: -127.627 Base-Backbone interact. energy: -0.870 local terms energy: -129.685340 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -35.396 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: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -605.277584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.440635 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.016 local terms energy: -166.501567 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -594.347729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.347729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395459 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.000 local terms energy: -158.620481 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -51.244 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -588.456384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.038109 (E_RNA) where: Base-Base interactions energy: -436.470 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.005 local terms energy: -152.563553 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -581.373769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.373769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906479 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.006 local terms energy: -155.839934 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -580.661897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.661897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.002291 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.001 local terms energy: -153.590685 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -581.064786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.064786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250465 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.003 local terms energy: -150.442862 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.680 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: 121 Temperature: 1.200000 Total energy: -515.393961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.393961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.185369 (E_RNA) where: Base-Base interactions energy: -392.303 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.231 local terms energy: -126.651545 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -557.175813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.175813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.491123 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.010 local terms energy: -141.554003 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.076 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: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -528.423633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.423633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.663301 (E_RNA) where: Base-Base interactions energy: -390.539 where: short stacking energy: -143.964 Base-Backbone interact. energy: -0.263 local terms energy: -137.861321 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -42.750 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: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -494.166835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.166835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.268596 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.650 local terms energy: -122.850644 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -611.172398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.172398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.184964 (E_RNA) where: Base-Base interactions energy: -447.050 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.157 local terms energy: -163.978382 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.013 (S_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: 122 Temperature: 0.950000 Total energy: -592.413812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.413812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.522416 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.003 local terms energy: -154.629699 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -595.225129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.225129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.754401 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.286 local terms energy: -157.859967 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -51.125 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: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -591.928234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.982958 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.005 local terms energy: -156.214977 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -583.840468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.840468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.218264 (E_RNA) where: Base-Base interactions energy: -429.012 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.052 local terms energy: -155.154724 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -47.965 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: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -575.799286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.799286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282802 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.002 local terms energy: -154.766395 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -571.929380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.929380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.369767 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.002 local terms energy: -147.459471 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -522.649561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.649561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.432262 (E_RNA) where: Base-Base interactions energy: -387.462 where: short stacking energy: -148.953 Base-Backbone interact. energy: -0.346 local terms energy: -139.624586 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 4.783 (S_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: 122 Temperature: 1.300000 Total energy: -536.706281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.706281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.270593 (E_RNA) where: Base-Base interactions energy: -409.337 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.338 local terms energy: -127.595338 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -41.030 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: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -483.838240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.838240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.508397 (E_RNA) where: Base-Base interactions energy: -372.694 where: short stacking energy: -138.023 Base-Backbone interact. energy: 1.245 local terms energy: -114.058927 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -605.614400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.614400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.005243 (E_RNA) where: Base-Base interactions energy: -442.856 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.007 local terms energy: -163.142650 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -599.629072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.733640 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.000 local terms energy: -165.010921 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.101 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: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -589.552953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.552953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916236 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.042 local terms energy: -163.083888 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -583.808211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.808211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.329810 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.017 local terms energy: -158.477155 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.403 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -582.105755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.031808 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.013 local terms energy: -155.870958 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -576.681262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.681262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008246 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.520 local terms energy: -151.785728 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -48.546 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: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -564.718125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.718125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219981 (E_RNA) where: Base-Base interactions energy: -423.657 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.002 local terms energy: -141.561219 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -543.051799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.051799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.539575 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.419 local terms energy: -132.414185 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -38.735 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: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -505.234460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.234460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.076047 (E_RNA) where: Base-Base interactions energy: -386.123 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.077 local terms energy: -119.876320 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -39.901 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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -494.995372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.995372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.224011 (E_RNA) where: Base-Base interactions energy: -363.464 where: short stacking energy: -136.758 Base-Backbone interact. energy: -0.087 local terms energy: -138.673043 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -601.930141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.159150 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.003 local terms energy: -160.578579 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.653 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -598.679192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.679192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.865602 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.053 local terms energy: -156.068617 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -594.471043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.471043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776960 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.154 local terms energy: -156.658839 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -589.524723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.766837 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.007 local terms energy: -148.564098 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -50.399 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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -580.133758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512495 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.122 local terms energy: -144.876143 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -47.890 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: 124 Temperature: 1.150000 Total energy: -572.892083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.892083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.332755 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.020 local terms energy: -154.426314 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -567.268817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.268817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737354 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.018 local terms energy: -146.555873 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.150 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -504.544150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.544150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.626856 (E_RNA) where: Base-Base interactions energy: -368.553 where: short stacking energy: -142.152 Base-Backbone interact. energy: 1.197 local terms energy: -138.271241 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -41.242 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: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -489.427436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.427436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.420728 (E_RNA) where: Base-Base interactions energy: -373.843 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.172 local terms energy: -118.405637 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -491.670860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.670860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.990442 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.057 local terms energy: -121.897902 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -609.505430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.505430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.956768 (E_RNA) where: Base-Base interactions energy: -448.249 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.041 local terms energy: -161.666186 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -598.179016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.179016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421498 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.029 local terms energy: -160.781111 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -587.506555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.593096 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.002 local terms energy: -158.733947 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -595.486980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929204 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.001 local terms energy: -159.711176 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -50.867 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -582.530765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881431 (E_RNA) where: Base-Base interactions energy: -435.850 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.083 local terms energy: -146.948444 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -571.523409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.523409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.936756 (E_RNA) where: Base-Base interactions energy: -417.451 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.002 local terms energy: -154.483479 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -45.839 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -565.861993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.861993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.285406 (E_RNA) where: Base-Base interactions energy: -411.452 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.015 local terms energy: -154.818793 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -504.543357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.543357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.981681 (E_RNA) where: Base-Base interactions energy: -374.411 where: short stacking energy: -142.787 Base-Backbone interact. energy: 2.239 local terms energy: -133.809763 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -503.611272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.611272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.592104 (E_RNA) where: Base-Base interactions energy: -380.329 where: short stacking energy: -135.904 Base-Backbone interact. energy: 4.999 local terms energy: -129.261812 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -42.102 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -485.381293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.381293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.390854 (E_RNA) where: Base-Base interactions energy: -368.736 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.409 local terms energy: -117.245855 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -604.903307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.903307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.111911 (E_RNA) where: Base-Base interactions energy: -445.280 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.000 local terms energy: -159.831825 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -51.033 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -595.203647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.203647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.570795 (E_RNA) where: Base-Base interactions energy: -440.506 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.003 local terms energy: -155.412650 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -596.768558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.768558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081057 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.003 local terms energy: -157.058137 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.695 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: 126 Temperature: 1.050000 Total energy: -581.886544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.886544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.710790 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.013 local terms energy: -154.472439 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.855 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: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -579.090715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.090715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.193359 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.003 local terms energy: -156.573694 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -562.619143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.619143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.005417 (E_RNA) where: Base-Base interactions energy: -418.087 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.255 local terms energy: -147.029497 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -570.739656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.739656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933166 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.222 local terms energy: -156.494792 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -504.518850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.518850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.958338 (E_RNA) where: Base-Base interactions energy: -387.409 where: short stacking energy: -142.698 Base-Backbone interact. energy: 3.911 local terms energy: -121.460412 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -36.174 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -491.082824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.082824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.736824 (E_RNA) where: Base-Base interactions energy: -357.067 where: short stacking energy: -133.520 Base-Backbone interact. energy: -0.046 local terms energy: -137.624408 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -483.786872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.786872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.008389 (E_RNA) where: Base-Base interactions energy: -368.715 where: short stacking energy: -136.758 Base-Backbone interact. energy: -1.209 local terms energy: -115.084868 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -604.970675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.970675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.298761 (E_RNA) where: Base-Base interactions energy: -444.505 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.076 local terms energy: -160.717838 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.972 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -608.427623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.427623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.762222 (E_RNA) where: Base-Base interactions energy: -443.891 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.000 local terms energy: -164.870799 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -51.299 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -602.758677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.758677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.035317 (E_RNA) where: Base-Base interactions energy: -446.339 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.002 local terms energy: -156.695038 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -49.152 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -581.346486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.255509 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.243 local terms energy: -156.051942 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.393 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -572.305463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.632016 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.055 local terms energy: -139.741250 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -573.404689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.404689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.659305 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.006 local terms energy: -153.865566 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -565.733307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.733307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.073102 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.004 local terms energy: -142.692960 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -47.579 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: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -503.531845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.531845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.882542 (E_RNA) where: Base-Base interactions energy: -377.272 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.027 local terms energy: -128.583465 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -492.553124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.553124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.327079 (E_RNA) where: Base-Base interactions energy: -368.758 where: short stacking energy: -137.486 Base-Backbone interact. energy: -0.243 local terms energy: -126.325705 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -472.352810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.352810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.630730 (E_RNA) where: Base-Base interactions energy: -361.147 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.115 local terms energy: -117.719844 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -616.219098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.219098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.478826 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.001 local terms energy: -170.463801 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.825 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: 128 Temperature: 0.950000 Total energy: -608.004214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.004214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.231349 (E_RNA) where: Base-Base interactions energy: -440.277 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.004 local terms energy: -167.980221 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -590.416144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.416144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.151389 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.043 local terms energy: -160.879073 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.676 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: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -595.977562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.977562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431541 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.000 local terms energy: -164.147547 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -585.085083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467558 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -158.423 Base-Backbone interact. energy: 0.158 local terms energy: -162.989949 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -560.384355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.384355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.686907 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.018 local terms energy: -147.647804 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -571.384259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865995 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.001 local terms energy: -152.567118 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.086 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: 128 Temperature: 1.250000 Total energy: -512.524766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.070251 (E_RNA) where: Base-Base interactions energy: -371.077 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.343 local terms energy: -143.649620 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -498.634006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.634006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.094434 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -141.452 Base-Backbone interact. energy: -1.347 local terms energy: -115.648340 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -474.380635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.380635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.626863 (E_RNA) where: Base-Base interactions energy: -354.267 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.153 local terms energy: -126.206657 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -607.704966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.704966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.848027 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.001 local terms energy: -169.932119 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -600.229115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.229115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.390178 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.460 local terms energy: -167.239693 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.764 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -602.820506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.264061 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -174.276 Base-Backbone interact. energy: -0.367 local terms energy: -163.218594 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.227 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -590.004370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.004370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340119 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.339 local terms energy: -156.537158 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -587.147122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.782014 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.094 local terms energy: -163.948267 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -578.616342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.971125 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.003 local terms energy: -156.682241 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -561.485049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.485049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.634587 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.003 local terms energy: -147.941336 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -48.045 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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -523.466656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.466656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.928175 (E_RNA) where: Base-Base interactions energy: -386.031 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.808 local terms energy: -139.089465 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -38.871 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: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -519.479140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.479140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.241325 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -147.555 Base-Backbone interact. energy: 3.045 local terms energy: -139.775628 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -42.702 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: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -471.070070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.070070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.986348 (E_RNA) where: Base-Base interactions energy: -345.009 where: short stacking energy: -132.909 Base-Backbone interact. energy: -0.080 local terms energy: -133.100316 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -608.873207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.873207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.083340 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.000 local terms energy: -168.666606 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -608.404645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.404645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.849796 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.001 local terms energy: -163.692674 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -589.701072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.701072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.102914 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.002 local terms energy: -155.242526 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -594.918933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.918933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.144387 (E_RNA) where: Base-Base interactions energy: -444.044 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.165 local terms energy: -150.935624 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -50.621 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: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -584.571938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.571938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788065 (E_RNA) where: Base-Base interactions energy: -428.578 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.001 local terms energy: -156.914743 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -583.652856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.652856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925364 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.000 local terms energy: -155.526975 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -571.507578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.507578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803176 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.001 local terms energy: -148.167796 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -49.253 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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -521.009899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.009899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.781298 (E_RNA) where: Base-Base interactions energy: -390.975 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.771 local terms energy: -130.035547 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -499.725668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.725668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.384356 (E_RNA) where: Base-Base interactions energy: -366.496 where: short stacking energy: -129.388 Base-Backbone interact. energy: -0.281 local terms energy: -135.607261 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -497.848055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.848055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789024 (E_RNA) where: Base-Base interactions energy: -371.630 where: short stacking energy: -137.307 Base-Backbone interact. energy: 2.740 local terms energy: -129.899512 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -613.041764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.041764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.099447 (E_RNA) where: Base-Base interactions energy: -447.103 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.124 local terms energy: -165.871934 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -604.436277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.436277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.744086 (E_RNA) where: Base-Base interactions energy: -443.477 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.000 local terms energy: -161.266445 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.780 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: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -602.450335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.450335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.870870 (E_RNA) where: Base-Base interactions energy: -447.055 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.003 local terms energy: -155.813047 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -590.455504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.455504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945120 (E_RNA) where: Base-Base interactions energy: -437.712 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.291 local terms energy: -152.942020 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -51.447 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -589.454896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.454896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.645633 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.001 local terms energy: -160.183073 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -572.733541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.733541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.022596 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.014 local terms energy: -150.313232 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -50.384 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: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -571.299741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.299741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563259 (E_RNA) where: Base-Base interactions energy: -413.885 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.074 local terms energy: -157.604331 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -520.689454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.689454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.346206 (E_RNA) where: Base-Base interactions energy: -396.331 where: short stacking energy: -143.091 Base-Backbone interact. energy: -0.483 local terms energy: -124.533029 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -495.475771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.475771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.881785 (E_RNA) where: Base-Base interactions energy: -369.876 where: short stacking energy: -137.345 Base-Backbone interact. energy: 0.162 local terms energy: -128.167654 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -495.040556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.040556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.186041 (E_RNA) where: Base-Base interactions energy: -370.541 where: short stacking energy: -135.206 Base-Backbone interact. energy: 1.162 local terms energy: -127.807009 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -608.777379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.777379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.891161 (E_RNA) where: Base-Base interactions energy: -440.604 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.360 local terms energy: -167.926413 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -52.218 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: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -609.318611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.318611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.699268 (E_RNA) where: Base-Base interactions energy: -438.315 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.000 local terms energy: -171.384066 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -598.515082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.515082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705664 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.007 local terms energy: -160.898106 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -50.654 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: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -590.395768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.395768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.637929 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.011 local terms energy: -155.918652 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -578.802649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.802649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.118294 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.001 local terms energy: -160.229564 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.951 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: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -584.755444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.185203 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.004 local terms energy: -154.665611 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -565.749682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.749682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.023887 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.001 local terms energy: -138.563894 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -508.464812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.464812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.336205 (E_RNA) where: Base-Base interactions energy: -382.120 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.913 local terms energy: -126.302632 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -491.705069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.705069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.155807 (E_RNA) where: Base-Base interactions energy: -353.241 where: short stacking energy: -134.682 Base-Backbone interact. energy: 1.722 local terms energy: -143.637690 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 3.451 (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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -495.703096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.703096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.464144 (E_RNA) where: Base-Base interactions energy: -366.916 where: short stacking energy: -140.996 Base-Backbone interact. energy: 1.399 local terms energy: -131.947311 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -618.043520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.043520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.664895 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.045 local terms energy: -172.839455 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -52.020 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: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -603.377686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.377686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.675008 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.001 local terms energy: -163.176440 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -596.537652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.537652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.011022 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.014 local terms energy: -154.788867 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -590.637993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.637993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.112645 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.046 local terms energy: -160.694459 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -581.685743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.685743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852261 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.003 local terms energy: -152.329104 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -575.966328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.966328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269118 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.001 local terms energy: -146.707204 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -569.485195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.485195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.750980 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.011 local terms energy: -154.955715 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -49.015 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: 133 Temperature: 1.250000 Total energy: -490.560925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.560925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.872501 (E_RNA) where: Base-Base interactions energy: -362.459 where: short stacking energy: -132.706 Base-Backbone interact. energy: 4.702 local terms energy: -136.345128 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -507.531144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.531144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.744952 (E_RNA) where: Base-Base interactions energy: -379.944 where: short stacking energy: -140.957 Base-Backbone interact. energy: -1.870 local terms energy: -126.930652 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -498.142908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.142908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.847449 (E_RNA) where: Base-Base interactions energy: -371.161 where: short stacking energy: -137.548 Base-Backbone interact. energy: -0.266 local terms energy: -128.420198 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -608.932579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.932579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.292635 (E_RNA) where: Base-Base interactions energy: -443.576 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.009 local terms energy: -165.707541 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.132 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: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -603.319779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.319779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.639653 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.000 local terms energy: -169.675924 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -52.342 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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -597.584739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.584739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.854080 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.020 local terms energy: -161.005996 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -51.771 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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -587.268020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.268020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.816940 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.000 local terms energy: -154.507215 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -47.446 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: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -587.994411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.994411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485170 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.075 local terms energy: -156.623276 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -47.503 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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -578.174870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.174870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.373499 (E_RNA) where: Base-Base interactions energy: -423.671 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.159 local terms energy: -154.951760 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -565.236929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.236929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.951725 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.006 local terms energy: -152.279374 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -47.227 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -517.541504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.541504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.384101 (E_RNA) where: Base-Base interactions energy: -390.048 where: short stacking energy: -144.370 Base-Backbone interact. energy: 1.397 local terms energy: -129.732652 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -497.796006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.796006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.461339 (E_RNA) where: Base-Base interactions energy: -378.181 where: short stacking energy: -143.842 Base-Backbone interact. energy: -1.740 local terms energy: -120.541225 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -504.410177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.410177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.115064 (E_RNA) where: Base-Base interactions energy: -384.499 where: short stacking energy: -145.135 Base-Backbone interact. energy: 0.820 local terms energy: -123.435212 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -608.649462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.649462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.757708 (E_RNA) where: Base-Base interactions energy: -446.466 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.003 local terms energy: -162.289109 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -50.408 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: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -607.700265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.942541 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.165 local terms energy: -171.051146 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -600.386479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.386479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.662334 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.041 local terms energy: -163.974977 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -594.934120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.934120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453151 (E_RNA) where: Base-Base interactions energy: -437.165 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.160 local terms energy: -158.128299 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -49.994 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -574.541676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.541676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831373 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.157 local terms energy: -152.906971 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -47.862 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -578.627499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.627499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.852483 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.195 local terms energy: -146.404451 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -51.632 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -579.698015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.698015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870865 (E_RNA) where: Base-Base interactions energy: -426.775 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.008 local terms energy: -153.087596 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -49.490 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: 135 Temperature: 1.250000 Total energy: -518.589125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.589125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.331510 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -144.310 Base-Backbone interact. energy: 0.794 local terms energy: -131.092943 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -504.636314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.636314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.321997 (E_RNA) where: Base-Base interactions energy: -372.059 where: short stacking energy: -143.797 Base-Backbone interact. energy: -0.128 local terms energy: -136.134962 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 3.686 (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: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -491.255202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.255202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.669549 (E_RNA) where: Base-Base interactions energy: -373.212 where: short stacking energy: -131.475 Base-Backbone interact. energy: -1.299 local terms energy: -117.158148 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -605.115458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.115458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266405 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.298 local terms energy: -168.653944 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.058 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -606.694675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.096028 (E_RNA) where: Base-Base interactions energy: -440.993 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.000 local terms energy: -166.318522 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -602.112926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.112926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.217240 (E_RNA) where: Base-Base interactions energy: -444.765 where: short stacking energy: -170.701 Base-Backbone interact. energy: 0.551 local terms energy: -158.003974 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.374 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: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -594.066487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.066487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628510 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -174.618 Base-Backbone interact. energy: -0.826 local terms energy: -160.372707 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -574.807659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.807659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941726 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.002 local terms energy: -144.855584 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -569.868456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.868456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.126936 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.281 local terms energy: -147.838155 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -583.688257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.688257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.171765 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.000 local terms energy: -154.555321 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -523.838050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.838050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.752460 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.495 local terms energy: -130.260419 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -515.362322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.362322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.382782 (E_RNA) where: Base-Base interactions energy: -376.602 where: short stacking energy: -145.522 Base-Backbone interact. energy: -0.812 local terms energy: -141.968842 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -42.016 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: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -499.988122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.988122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.964399 (E_RNA) where: Base-Base interactions energy: -362.138 where: short stacking energy: -146.267 Base-Backbone interact. energy: -1.158 local terms energy: -139.668855 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -601.097358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.097358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.466550 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.437 local terms energy: -167.711979 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -51.792 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: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -599.991988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.991988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.174205 (E_RNA) where: Base-Base interactions energy: -442.279 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.002 local terms energy: -157.892879 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -51.563 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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -600.254595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.254595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.428723 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.003 local terms energy: -167.047230 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -596.342449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517291 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.001 local terms energy: -158.367877 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -575.615714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.615714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115988 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.001 local terms energy: -152.305068 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -579.827461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.827461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.127005 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.003 local terms energy: -151.791165 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -570.642858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.642858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856574 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.002 local terms energy: -143.779768 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -529.165951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.165951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.817635 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -146.481 Base-Backbone interact. energy: 3.564 local terms energy: -134.796943 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -507.237482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.237482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.029724 (E_RNA) where: Base-Base interactions energy: -389.859 where: short stacking energy: -141.297 Base-Backbone interact. energy: 4.741 local terms energy: -122.911556 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -501.416604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.416604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.915363 (E_RNA) where: Base-Base interactions energy: -377.942 where: short stacking energy: -139.551 Base-Backbone interact. energy: -0.463 local terms energy: -123.510556 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -602.548490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.548490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.764867 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.576 local terms energy: -161.295507 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -602.391821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.481637 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.001 local terms energy: -164.721888 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -598.626434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.626434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.805911 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.001 local terms energy: -160.939693 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -593.421784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.649031 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.124 local terms energy: -166.887399 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -588.374267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538857 (E_RNA) where: Base-Base interactions energy: -437.041 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.002 local terms energy: -151.496290 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -51.774 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: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -570.808453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.808453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918880 (E_RNA) where: Base-Base interactions energy: -433.533 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.002 local terms energy: -138.051403 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -569.984180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.984180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.273697 (E_RNA) where: Base-Base interactions energy: -419.045 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.085 local terms energy: -151.143921 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -522.542189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.542189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.851531 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -137.953 Base-Backbone interact. energy: -0.590 local terms energy: -131.252756 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -503.816643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.816643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.981338 (E_RNA) where: Base-Base interactions energy: -369.686 where: short stacking energy: -139.790 Base-Backbone interact. energy: 2.525 local terms energy: -137.820620 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -499.915883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.915883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.559463 (E_RNA) where: Base-Base interactions energy: -383.785 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.173 local terms energy: -116.601741 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -603.979780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.979780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.493066 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.004 local terms energy: -165.308711 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.976 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: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -607.459392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.459392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.588515 (E_RNA) where: Base-Base interactions energy: -444.158 where: short stacking energy: -175.765 Base-Backbone interact. energy: -0.007 local terms energy: -163.422715 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -48.785 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -587.791964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995463 (E_RNA) where: Base-Base interactions energy: -428.335 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.001 local terms energy: -159.659922 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -598.343240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.343240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.629027 (E_RNA) where: Base-Base interactions energy: -440.318 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.007 local terms energy: -158.304712 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -587.190385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.465728 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.000 local terms energy: -162.539515 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -578.407807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.407807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.588508 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.002 local terms energy: -150.651686 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -47.590 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -575.173768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.173768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035161 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.141 local terms energy: -150.575652 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -46.474 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -531.187306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.187306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.714535 (E_RNA) where: Base-Base interactions energy: -391.193 where: short stacking energy: -144.566 Base-Backbone interact. energy: 0.200 local terms energy: -140.721283 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -42.329 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: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -515.378398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.378398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.372096 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -144.240 Base-Backbone interact. energy: 0.650 local terms energy: -134.259750 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -505.732615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.732615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.023796 (E_RNA) where: Base-Base interactions energy: -370.162 where: short stacking energy: -136.715 Base-Backbone interact. energy: 0.840 local terms energy: -137.702528 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 1.291 (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: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -623.034431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.034431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.151171 (E_RNA) where: Base-Base interactions energy: -446.300 where: short stacking energy: -176.831 Base-Backbone interact. energy: -0.042 local terms energy: -176.809298 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -588.380017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.380017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.581990 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.002 local terms energy: -149.605463 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -598.470979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.470979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816102 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.002 local terms energy: -153.492598 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -594.121674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.121674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.411057 (E_RNA) where: Base-Base interactions energy: -438.437 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.001 local terms energy: -156.710080 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -583.887999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.887999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.170113 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.001 local terms energy: -157.911363 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -589.207822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565387 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.239 local terms energy: -157.298328 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.251 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -572.268180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.268180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.558506 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.280 local terms energy: -151.042583 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -537.231818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.231818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.777019 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -143.025 Base-Backbone interact. energy: -0.074 local terms energy: -139.957832 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -504.492625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.492625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.447444 (E_RNA) where: Base-Base interactions energy: -374.408 where: short stacking energy: -143.803 Base-Backbone interact. energy: 1.525 local terms energy: -137.563728 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -520.935933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.935933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.448900 (E_RNA) where: Base-Base interactions energy: -384.330 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.157 local terms energy: -136.962036 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -39.673 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: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -612.911540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.911540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.053914 (E_RNA) where: Base-Base interactions energy: -450.249 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.042 local terms energy: -162.763287 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.978 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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -595.921144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.921144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.171643 (E_RNA) where: Base-Base interactions energy: -431.563 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.003 local terms energy: -164.605285 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -592.614410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.614410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.070283 (E_RNA) where: Base-Base interactions energy: -439.188 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.212 local terms energy: -153.670132 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -604.393536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.393536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.527807 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.491 local terms energy: -168.143903 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -583.788486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.788486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.078416 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.001 local terms energy: -156.922514 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -48.486 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: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -575.350437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.350437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490163 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.001 local terms energy: -154.833119 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.044 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: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -562.099469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.302513 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.004 local terms energy: -153.122243 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.138 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: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -503.452174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.452174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.866373 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -140.792 Base-Backbone interact. energy: 0.774 local terms energy: -140.556730 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -512.109696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.109696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.977622 (E_RNA) where: Base-Base interactions energy: -377.905 where: short stacking energy: -134.982 Base-Backbone interact. energy: 1.430 local terms energy: -136.502520 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -38.707 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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -541.801366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.801366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.466496 (E_RNA) where: Base-Base interactions energy: -399.440 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.001 local terms energy: -143.778307 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -607.961343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.961343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376955 (E_RNA) where: Base-Base interactions energy: -444.902 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.021 local terms energy: -163.454794 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -604.005233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.005233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.307686 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.002 local terms energy: -162.253101 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.428 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: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -603.019947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386255 (E_RNA) where: Base-Base interactions energy: -437.959 where: short stacking energy: -173.570 Base-Backbone interact. energy: -0.002 local terms energy: -165.425043 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -588.817967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.817967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045717 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.006 local terms energy: -151.349111 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -582.151621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.151621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653328 (E_RNA) where: Base-Base interactions energy: -430.554 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.001 local terms energy: -152.098053 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -585.378845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.378845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.754399 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.239 local terms energy: -157.202948 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -51.444 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -568.421380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.421380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.638329 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.090 local terms energy: -144.822150 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -507.368205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.368205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.321373 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -138.380 Base-Backbone interact. energy: -0.379 local terms energy: -125.315892 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -506.720205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.720205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.873745 (E_RNA) where: Base-Base interactions energy: -377.363 where: short stacking energy: -145.581 Base-Backbone interact. energy: -1.957 local terms energy: -130.553701 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -552.128313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.128313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.646081 (E_RNA) where: Base-Base interactions energy: -409.609 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.223 local terms energy: -142.814001 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -602.229089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.229089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.504909 (E_RNA) where: Base-Base interactions energy: -443.504 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.001 local terms energy: -159.047153 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -608.312849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433738 (E_RNA) where: Base-Base interactions energy: -443.238 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.001 local terms energy: -165.195309 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -592.120661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.517551 (E_RNA) where: Base-Base interactions energy: -430.454 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.241 local terms energy: -161.821874 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -591.650995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.650995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746111 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.156 local terms energy: -158.741385 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -588.008952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.453874 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.218 local terms energy: -154.480336 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.389 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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -588.459592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.459592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895476 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.000 local terms energy: -156.883787 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -563.706416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.706416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418534 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.007 local terms energy: -152.986265 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -48.599 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -512.624597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.624597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.668160 (E_RNA) where: Base-Base interactions energy: -379.177 where: short stacking energy: -146.575 Base-Backbone interact. energy: -0.861 local terms energy: -134.630694 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -38.831 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: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -493.709080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.709080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.138332 (E_RNA) where: Base-Base interactions energy: -367.030 where: short stacking energy: -133.061 Base-Backbone interact. energy: 0.307 local terms energy: -133.415746 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -544.181379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.181379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.990315 (E_RNA) where: Base-Base interactions energy: -406.494 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.156 local terms energy: -138.340755 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -606.694441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.902098 (E_RNA) where: Base-Base interactions energy: -446.699 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.001 local terms energy: -160.202748 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.183 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: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -611.013937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.013937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.320588 (E_RNA) where: Base-Base interactions energy: -452.375 where: short stacking energy: -176.612 Base-Backbone interact. energy: -0.157 local terms energy: -158.984815 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -606.912272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.912272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.089304 (E_RNA) where: Base-Base interactions energy: -445.946 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.001 local terms energy: -161.142368 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -588.767363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.861735 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.001 local terms energy: -156.924983 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -576.656565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.656565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400367 (E_RNA) where: Base-Base interactions energy: -421.688 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.122 local terms energy: -155.589921 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -580.965879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.965879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.532419 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.018 local terms energy: -153.171324 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -569.900892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.412412 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.003 local terms energy: -157.364997 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -518.598353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.598353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.619040 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -145.042 Base-Backbone interact. energy: 1.068 local terms energy: -123.496844 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -546.200482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.200482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491209 (E_RNA) where: Base-Base interactions energy: -406.955 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.128 local terms energy: -139.595554 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -462.459126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.459126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.244472 (E_RNA) where: Base-Base interactions energy: -354.737 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.731 local terms energy: -111.776706 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -608.460291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.460291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.515517 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.001 local terms energy: -163.956445 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -596.136221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.136221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.288015 (E_RNA) where: Base-Base interactions energy: -435.128 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.002 local terms energy: -161.157282 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -599.653615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.653615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.898358 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.156 local terms energy: -159.821620 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -586.108989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.310186 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.002 local terms energy: -152.703039 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -579.394620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.394620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533137 (E_RNA) where: Base-Base interactions energy: -432.756 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.001 local terms energy: -147.363650 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -578.193697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586955 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.011 local terms energy: -151.057599 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -583.338698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.338698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.468606 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.001 local terms energy: -155.306884 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -547.860145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.860145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.251744 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.005 local terms energy: -127.709973 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -507.372285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.372285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.013063 (E_RNA) where: Base-Base interactions energy: -386.577 where: short stacking energy: -141.131 Base-Backbone interact. energy: 1.921 local terms energy: -125.419944 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -498.095502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.095502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.779478 (E_RNA) where: Base-Base interactions energy: -372.905 where: short stacking energy: -143.874 Base-Backbone interact. energy: 3.669 local terms energy: -131.543458 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -35.194 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: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -606.812469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.812469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.265786 (E_RNA) where: Base-Base interactions energy: -443.101 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.048 local terms energy: -164.116807 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -600.307107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.307107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.396566 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.002 local terms energy: -157.560512 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -596.637063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.637063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146609 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.285 local terms energy: -163.450724 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.623 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: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -591.560570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.100499 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.001 local terms energy: -151.338669 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -580.452367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.452367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855329 (E_RNA) where: Base-Base interactions energy: -424.987 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.027 local terms energy: -155.841134 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -576.132650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.132650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.759545 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.588 local terms energy: -145.948341 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -553.355949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.355949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.545964 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.001 local terms energy: -119.021399 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -7.397 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -568.636006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.636006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.858464 (E_RNA) where: Base-Base interactions energy: -428.098 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.001 local terms energy: -140.760334 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -489.954678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.954678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.509274 (E_RNA) where: Base-Base interactions energy: -369.607 where: short stacking energy: -136.256 Base-Backbone interact. energy: 1.412 local terms energy: -123.314576 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -505.347534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.347534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.032864 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -139.548 Base-Backbone interact. energy: -1.374 local terms energy: -121.474014 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -610.066434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.066434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.205044 (E_RNA) where: Base-Base interactions energy: -444.977 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.124 local terms energy: -165.103894 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -606.624765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.624765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.137762 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.001 local terms energy: -167.363309 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -595.752323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.752323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425453 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.217 local terms energy: -172.504956 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -51.324 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: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -590.496286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.662026 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.051 local terms energy: -152.883521 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.275 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -577.273663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.273663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.723587 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.576 local terms energy: -157.052052 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -576.920677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.920677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.082771 (E_RNA) where: Base-Base interactions energy: -438.042 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.042 local terms energy: -139.184541 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -540.968814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.968814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.721388 (E_RNA) where: Base-Base interactions energy: -412.656 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.017 local terms energy: -129.610483 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -502.782802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.782802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.284758 (E_RNA) where: Base-Base interactions energy: -383.042 where: short stacking energy: -137.918 Base-Backbone interact. energy: 0.965 local terms energy: -121.207575 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -39.828 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -564.422517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762792 (E_RNA) where: Base-Base interactions energy: -424.244 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.002 local terms energy: -140.516931 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -48.835 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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -510.840449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.840449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.188830 (E_RNA) where: Base-Base interactions energy: -382.741 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.435 local terms energy: -129.689651 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -615.650151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.650151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.976986 (E_RNA) where: Base-Base interactions energy: -446.164 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.001 local terms energy: -171.349072 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -605.533178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.666984 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.041 local terms energy: -165.391529 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -591.743465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.918259 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.003 local terms energy: -150.617774 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.750 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: 148 Temperature: 1.050000 Total energy: -589.080548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.080548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573660 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.002 local terms energy: -156.400786 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -576.570048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.570048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103702 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.001 local terms energy: -161.211802 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -49.163 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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -584.035118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.035118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.558457 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.042 local terms energy: -162.155610 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.193 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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -553.215728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.215728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.785407 (E_RNA) where: Base-Base interactions energy: -403.467 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.243 local terms energy: -151.323953 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -510.675051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.675051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.133568 (E_RNA) where: Base-Base interactions energy: -380.735 where: short stacking energy: -145.467 Base-Backbone interact. energy: 1.091 local terms energy: -132.489466 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -562.512018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.512018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.205266 (E_RNA) where: Base-Base interactions energy: -410.346 where: short stacking energy: -155.507 Base-Backbone interact. energy: -0.279 local terms energy: -152.580010 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -47.340 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -502.687206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.687206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.301833 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.207 local terms energy: -128.816613 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 1.615 (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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -606.524544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.524544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.664363 (E_RNA) where: Base-Base interactions energy: -444.562 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.000 local terms energy: -162.101469 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -607.620987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.620987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.929798 (E_RNA) where: Base-Base interactions energy: -447.429 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.122 local terms energy: -160.483028 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -607.349420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.349420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586613 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.052 local terms energy: -165.973636 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -594.211796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.211796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.418437 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.633 local terms energy: -165.533490 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -583.610852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.071878 (E_RNA) where: Base-Base interactions energy: -435.993 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.001 local terms energy: -148.169276 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.461 (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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -570.839905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.839905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.434438 (E_RNA) where: Base-Base interactions energy: -421.060 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.004 local terms energy: -150.370628 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.661 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: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -562.140330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.140330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.237115 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.128 local terms energy: -149.726547 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.097 (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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -558.939095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379197 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -162.537 Base-Backbone interact. energy: 0.724 local terms energy: -143.773300 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -512.410578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.527506 (E_RNA) where: Base-Base interactions energy: -385.947 where: short stacking energy: -143.171 Base-Backbone interact. energy: 0.256 local terms energy: -128.836055 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -38.051 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: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -499.341352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.341352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.379418 (E_RNA) where: Base-Base interactions energy: -371.788 where: short stacking energy: -134.305 Base-Backbone interact. energy: -1.239 local terms energy: -127.352703 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -615.596579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.596579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.805325 (E_RNA) where: Base-Base interactions energy: -447.517 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.528 local terms energy: -167.761151 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -52.245 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -600.119403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.119403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.322345 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.122 local terms energy: -161.338665 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -601.895707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.895707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.917243 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.004 local terms energy: -168.179659 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -586.449674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.449674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736412 (E_RNA) where: Base-Base interactions energy: -427.824 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.006 local terms energy: -158.907140 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -50.125 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -588.534675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777739 (E_RNA) where: Base-Base interactions energy: -442.478 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.000 local terms energy: -146.299467 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -576.664118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.664118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.738716 (E_RNA) where: Base-Base interactions energy: -433.451 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.156 local terms energy: -143.131920 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -47.051 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: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -578.097722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.097722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.634317 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.002 local terms energy: -158.509517 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -51.973 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -556.303214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.303214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.792030 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.091 local terms energy: -139.721489 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -48.883 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: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -503.722887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.722887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.955896 (E_RNA) where: Base-Base interactions energy: -370.703 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.392 local terms energy: -133.860793 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -502.505425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.505425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.347214 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -140.792 Base-Backbone interact. energy: 2.465 local terms energy: -129.947381 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -614.268905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.268905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.576872 (E_RNA) where: Base-Base interactions energy: -447.942 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.238 local terms energy: -166.396261 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -601.196838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.360634 (E_RNA) where: Base-Base interactions energy: -447.448 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.042 local terms energy: -155.852279 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -600.482760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.482760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.583331 (E_RNA) where: Base-Base interactions energy: -447.019 where: short stacking energy: -173.351 Base-Backbone interact. energy: -0.002 local terms energy: -153.562667 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -592.265778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.265778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.588909 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.042 local terms energy: -162.953878 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -583.284960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.284960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439998 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.123 local terms energy: -160.168591 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -574.748703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.340990 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.004 local terms energy: -151.494002 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -50.500 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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -566.285480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.850911 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.239 local terms energy: -152.371846 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -548.750064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.750064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261151 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.222 local terms energy: -143.867312 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -513.318292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.318292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.435038 (E_RNA) where: Base-Base interactions energy: -389.662 where: short stacking energy: -146.734 Base-Backbone interact. energy: 1.315 local terms energy: -126.121352 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -501.943280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.943280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.458644 (E_RNA) where: Base-Base interactions energy: -374.264 where: short stacking energy: -134.830 Base-Backbone interact. energy: -1.916 local terms energy: -130.278170 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -602.686647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.686647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.114156 (E_RNA) where: Base-Base interactions energy: -443.652 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.002 local terms energy: -159.460334 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -596.919868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.919868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.359775 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.001 local terms energy: -155.176161 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -586.386185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.386185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.759533 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.291 local terms energy: -158.914351 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -582.299143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.299143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.891412 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.001 local terms energy: -161.019404 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.630 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -589.726672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.726672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934466 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.279 local terms energy: -164.014564 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.807 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -586.152493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.152493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.408026 (E_RNA) where: Base-Base interactions energy: -431.280 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.001 local terms energy: -155.127479 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -544.336113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.336113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.594805 (E_RNA) where: Base-Base interactions energy: -401.731 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.579 local terms energy: -142.285489 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -564.005573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.005573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.240795 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.123 local terms energy: -149.460554 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -513.594836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.594836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.248593 (E_RNA) where: Base-Base interactions energy: -394.795 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.914 local terms energy: -118.539221 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -37.007 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: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -507.107779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.107779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.188444 (E_RNA) where: Base-Base interactions energy: -389.992 where: short stacking energy: -139.628 Base-Backbone interact. energy: 2.318 local terms energy: -123.514822 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -611.593934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.593934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.865625 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.167 local terms energy: -165.518291 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -595.486403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.626874 (E_RNA) where: Base-Base interactions energy: -438.560 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.007 local terms energy: -157.059265 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -598.138520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.138520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.699568 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.001 local terms energy: -161.671900 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -583.872038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922874 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.052 local terms energy: -147.990670 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -571.442464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.442464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.840694 (E_RNA) where: Base-Base interactions energy: -421.485 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.002 local terms energy: -150.860153 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -573.904584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.904584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.474669 (E_RNA) where: Base-Base interactions energy: -431.436 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.042 local terms energy: -147.019673 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -546.604819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.604819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.058490 (E_RNA) where: Base-Base interactions energy: -408.358 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.198 local terms energy: -138.501908 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -43.605 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: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -560.146857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.146857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.551450 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.016 local terms energy: -148.444667 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -519.589903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.589903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.262922 (E_RNA) where: Base-Base interactions energy: -393.489 where: short stacking energy: -146.261 Base-Backbone interact. energy: 2.337 local terms energy: -129.234641 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -519.516875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.516875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.640087 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.659 local terms energy: -134.376998 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -603.629677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.629677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794278 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.001 local terms energy: -162.345055 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -599.911581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.911581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.417530 (E_RNA) where: Base-Base interactions energy: -445.090 where: short stacking energy: -176.055 Base-Backbone interact. energy: -0.001 local terms energy: -155.326909 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -595.491109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.491109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.903133 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.001 local terms energy: -166.906982 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -594.976502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.976502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.018761 (E_RNA) where: Base-Base interactions energy: -443.815 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.004 local terms energy: -151.199681 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -572.947621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.947621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136706 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.206 local terms energy: -150.926028 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -46.638 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: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -578.789505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.789505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.222651 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.239 local terms energy: -149.516079 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -570.884533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.884533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123303 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.001 local terms energy: -152.601320 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -48.068 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: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -551.439196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.439196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.614960 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.060 local terms energy: -140.178487 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -510.970060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.970060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.531912 (E_RNA) where: Base-Base interactions energy: -388.071 where: short stacking energy: -149.184 Base-Backbone interact. energy: 4.543 local terms energy: -129.003727 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -497.398657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.398657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.694888 (E_RNA) where: Base-Base interactions energy: -368.680 where: short stacking energy: -133.964 Base-Backbone interact. energy: -0.973 local terms energy: -132.041649 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -609.052998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.052998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.286484 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.123 local terms energy: -167.578656 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.787 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: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -606.163575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.163575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.245534 (E_RNA) where: Base-Base interactions energy: -444.494 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.002 local terms energy: -164.380713 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -601.847524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.847524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.264793 (E_RNA) where: Base-Base interactions energy: -439.147 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.001 local terms energy: -163.116454 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -578.467105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.592399 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.002 local terms energy: -155.855467 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.869 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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -600.377722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.377722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762038 (E_RNA) where: Base-Base interactions energy: -435.760 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.847 local terms energy: -164.155114 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -581.560542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.560542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209522 (E_RNA) where: Base-Base interactions energy: -426.699 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.001 local terms energy: -155.509368 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.047 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: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -572.246033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.933372 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.169 local terms energy: -148.652711 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -51.506 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: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -528.398680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.398680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.185171 (E_RNA) where: Base-Base interactions energy: -388.402 where: short stacking energy: -140.756 Base-Backbone interact. energy: -0.467 local terms energy: -140.507083 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -524.591904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.591904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.770445 (E_RNA) where: Base-Base interactions energy: -401.795 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.081 local terms energy: -122.894377 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -500.794706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.794706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.768054 (E_RNA) where: Base-Base interactions energy: -367.026 where: short stacking energy: -139.247 Base-Backbone interact. energy: 0.174 local terms energy: -135.916282 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -39.618 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: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -606.880981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388196 (E_RNA) where: Base-Base interactions energy: -443.092 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.289 local terms energy: -165.212679 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -603.520302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.857021 (E_RNA) where: Base-Base interactions energy: -442.174 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.005 local terms energy: -161.916237 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -593.524106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.524106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.716726 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.005 local terms energy: -155.781378 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -568.751910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.751910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.234563 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.014 local terms energy: -155.735860 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -583.262619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.262619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.691986 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.281 local terms energy: -149.990080 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -574.809153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.809153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248423 (E_RNA) where: Base-Base interactions energy: -429.297 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.001 local terms energy: -145.950872 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -50.004 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: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -566.149862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.149862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.448635 (E_RNA) where: Base-Base interactions energy: -405.774 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.166 local terms energy: -162.342260 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -526.168550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.168550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.047108 (E_RNA) where: Base-Base interactions energy: -400.127 where: short stacking energy: -143.577 Base-Backbone interact. energy: 0.894 local terms energy: -128.540033 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -516.523998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.523998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.860562 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -143.072 Base-Backbone interact. energy: 3.313 local terms energy: -135.034646 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 3.337 (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: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -526.391683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.391683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.608755 (E_RNA) where: Base-Base interactions energy: -396.132 where: short stacking energy: -149.806 Base-Backbone interact. energy: 0.364 local terms energy: -130.841253 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -47.547 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: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -610.793454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.793454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.874206 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.004 local terms energy: -169.281786 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -607.374818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.374818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.481226 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.004 local terms energy: -165.012037 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -594.668825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.745883 (E_RNA) where: Base-Base interactions energy: -444.472 where: short stacking energy: -173.300 Base-Backbone interact. energy: -0.162 local terms energy: -150.112091 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -50.367 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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -589.556116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.556116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829186 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.295 local terms energy: -153.983820 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -26.751 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -556.517549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.517549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.721248 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.047 local terms energy: -135.074424 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -579.831190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.831190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194188 (E_RNA) where: Base-Base interactions energy: -427.173 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.007 local terms energy: -153.800567 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -564.168305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284965 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.028 local terms energy: -145.823976 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -50.859 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: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -516.560811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.560811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.876081 (E_RNA) where: Base-Base interactions energy: -382.832 where: short stacking energy: -139.469 Base-Backbone interact. energy: 2.927 local terms energy: -137.164032 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -500.811882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.811882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.870611 (E_RNA) where: Base-Base interactions energy: -365.436 where: short stacking energy: -129.206 Base-Backbone interact. energy: -1.009 local terms energy: -139.425317 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -527.677995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.677995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.888526 (E_RNA) where: Base-Base interactions energy: -391.870 where: short stacking energy: -146.563 Base-Backbone interact. energy: -0.726 local terms energy: -135.292258 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -42.302 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: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -603.753668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.753668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.800735 (E_RNA) where: Base-Base interactions energy: -440.052 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.001 local terms energy: -163.932095 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -592.260622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.555186 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.216 local terms energy: -159.141027 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -603.303935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.303935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.444217 (E_RNA) where: Base-Base interactions energy: -442.066 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.001 local terms energy: -161.377689 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -590.196897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269108 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.044 local terms energy: -153.268085 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -580.907469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.907469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003150 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -164.290 Base-Backbone interact. energy: 0.357 local terms energy: -152.774284 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -560.828419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.828419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.124373 (E_RNA) where: Base-Base interactions energy: -420.179 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.292 local terms energy: -141.985542 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -563.640473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.640473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.466071 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.162 local terms energy: -140.033457 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -512.538217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.538217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.139499 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -135.727 Base-Backbone interact. energy: -0.611 local terms energy: -142.772957 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -37.912 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: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -550.404576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.404576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934274 (E_RNA) where: Base-Base interactions energy: -411.491 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.663 local terms energy: -138.781051 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -511.838115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.838115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.572328 (E_RNA) where: Base-Base interactions energy: -380.437 where: short stacking energy: -140.243 Base-Backbone interact. energy: 1.365 local terms energy: -133.499738 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -621.401417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.401417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.485239 (E_RNA) where: Base-Base interactions energy: -451.783 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.575 local terms energy: -169.127077 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.653 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -605.108905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.108905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.547529 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.001 local terms energy: -161.412433 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -589.359871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.359871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.544939 (E_RNA) where: Base-Base interactions energy: -428.363 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.165 local terms energy: -161.017220 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -582.712826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129407 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.001 local terms energy: -147.928913 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -584.561937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.813143 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.001 local terms energy: -153.319108 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -574.211345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.211345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.420654 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.157 local terms energy: -150.169083 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -569.175340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.175340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406237 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.032 local terms energy: -145.541640 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -559.224120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.224120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.516586 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.003 local terms energy: -151.555098 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -496.887180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.887180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.179181 (E_RNA) where: Base-Base interactions energy: -368.216 where: short stacking energy: -133.710 Base-Backbone interact. energy: 0.407 local terms energy: -130.370951 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -487.269631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.269631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.263386 (E_RNA) where: Base-Base interactions energy: -366.100 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.759 local terms energy: -121.404420 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -40.659 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: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -611.901777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.901777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.011683 (E_RNA) where: Base-Base interactions energy: -442.861 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.001 local terms energy: -169.150152 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -609.714467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.714467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.784163 (E_RNA) where: Base-Base interactions energy: -450.417 where: short stacking energy: -175.925 Base-Backbone interact. energy: -0.001 local terms energy: -159.592473 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -589.459586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966730 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.243 local terms energy: -154.978108 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -582.051062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.051062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.265136 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.003 local terms energy: -151.393077 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -590.541239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.541239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.937137 (E_RNA) where: Base-Base interactions energy: -433.999 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.158 local terms energy: -156.780001 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -49.628 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -569.597389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.597389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.782816 (E_RNA) where: Base-Base interactions energy: -423.878 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.001 local terms energy: -145.903469 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.093 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: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -563.384843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.711214 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.002 local terms energy: -138.299606 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -49.171 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -554.818826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.818826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.336442 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -153.235 Base-Backbone interact. energy: -0.741 local terms energy: -144.403349 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -514.975169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.975169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.404619 (E_RNA) where: Base-Base interactions energy: -372.934 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.856 local terms energy: -142.614089 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -487.333926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.333926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.141549 (E_RNA) where: Base-Base interactions energy: -368.155 where: short stacking energy: -131.898 Base-Backbone interact. energy: -0.108 local terms energy: -121.878842 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -610.545820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.545820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.723744 (E_RNA) where: Base-Base interactions energy: -444.971 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.000 local terms energy: -165.752851 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.650 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -603.018474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.137537 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.001 local terms energy: -165.673609 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -51.330 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -592.530714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.530714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.681115 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.005 local terms energy: -158.405133 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -583.639689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.639689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.989002 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.241 local terms energy: -156.274554 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -575.110987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.465350 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.213 local terms energy: -159.262069 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -582.243944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.243944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433075 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.001 local terms energy: -146.131593 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -49.975 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: 161 Temperature: 1.200000 Total energy: -572.326824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.638108 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.006 local terms energy: -157.931039 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.968 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: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -533.209745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.209745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.526969 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -145.834 Base-Backbone interact. energy: -0.018 local terms energy: -142.531765 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -510.640497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.640497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.674093 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -144.442 Base-Backbone interact. energy: -1.195 local terms energy: -119.952638 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -508.085214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.085214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.308936 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -138.986 Base-Backbone interact. energy: -0.891 local terms energy: -133.010423 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -610.489849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.489849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.836823 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.279 local terms energy: -167.764610 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -600.451816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.451816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.912457 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.000 local terms energy: -159.450243 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -596.139387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.139387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.302155 (E_RNA) where: Base-Base interactions energy: -439.074 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.002 local terms energy: -157.319464 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -589.375046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.375046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706110 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.000 local terms energy: -159.786530 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -587.461297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.461297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.822726 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.001 local terms energy: -157.532631 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -562.474784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.104450 (E_RNA) where: Base-Base interactions energy: -418.134 where: short stacking energy: -159.306 Base-Backbone interact. energy: 0.855 local terms energy: -145.825445 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.967 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: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -567.332035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.332035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.706214 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.124 local terms energy: -153.695700 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -541.927524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.927524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.559554 (E_RNA) where: Base-Base interactions energy: -416.567 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.048 local terms energy: -125.945303 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -46.349 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: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -499.394794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.394794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.026529 (E_RNA) where: Base-Base interactions energy: -389.852 where: short stacking energy: -153.613 Base-Backbone interact. energy: 1.766 local terms energy: -111.939890 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -499.416773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.416773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.662043 (E_RNA) where: Base-Base interactions energy: -368.933 where: short stacking energy: -142.042 Base-Backbone interact. energy: -0.348 local terms energy: -131.381745 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 1.245 (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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -609.289032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.289032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.453164 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.122 local terms energy: -166.214022 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -601.222420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.222420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785997 (E_RNA) where: Base-Base interactions energy: -444.220 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.001 local terms energy: -157.564431 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.091 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: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -592.211807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.211807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.606503 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.002 local terms energy: -161.474101 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -586.388979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.388979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.969261 (E_RNA) where: Base-Base interactions energy: -428.783 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.002 local terms energy: -158.184352 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -585.202648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.202648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343017 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.001 local terms energy: -151.725979 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.305 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -570.242030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.810064 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.239 local terms energy: -148.280243 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -567.532394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.532394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.176227 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.005 local terms energy: -141.026434 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -518.965502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.965502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.087151 (E_RNA) where: Base-Base interactions energy: -386.120 where: short stacking energy: -145.162 Base-Backbone interact. energy: 1.868 local terms energy: -134.834548 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -542.621965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.621965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.792966 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.004 local terms energy: -128.585876 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -488.068057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.068057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.515952 (E_RNA) where: Base-Base interactions energy: -362.513 where: short stacking energy: -134.482 Base-Backbone interact. energy: 1.036 local terms energy: -130.039557 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -605.429956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.429956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.891746 (E_RNA) where: Base-Base interactions energy: -442.067 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.042 local terms energy: -164.170626 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -599.404459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.404459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526153 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -171.350 Base-Backbone interact. energy: -0.001 local terms energy: -161.073389 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -590.242849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427991 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.007 local terms energy: -160.721722 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -583.208009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.208009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542286 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.001 local terms energy: -151.591022 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.334 (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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -575.287712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.881232 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.160 local terms energy: -148.950670 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -570.630590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.630590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.048328 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.019 local terms energy: -143.136314 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.334 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -564.689916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.689916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045690 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.006 local terms energy: -148.139830 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -528.271714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.271714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.042268 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.646 local terms energy: -124.141947 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -527.700305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.700305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.858708 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -142.617 Base-Backbone interact. energy: -0.623 local terms energy: -133.277344 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -45.588 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: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -489.371796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.371796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.329459 (E_RNA) where: Base-Base interactions energy: -358.631 where: short stacking energy: -136.958 Base-Backbone interact. energy: -0.450 local terms energy: -132.248520 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -609.846261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.846261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.140361 (E_RNA) where: Base-Base interactions energy: -441.184 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.005 local terms energy: -169.075319 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -595.656784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.656784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.979784 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.000 local terms energy: -162.426682 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -51.463 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: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -588.813153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.813153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.973509 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -163.181 Base-Backbone interact. energy: -1.155 local terms energy: -152.371907 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -577.096865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.199604 (E_RNA) where: Base-Base interactions energy: -419.016 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.928 local terms energy: -157.255355 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -48.173 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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -578.926579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.181767 (E_RNA) where: Base-Base interactions energy: -429.463 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.001 local terms energy: -149.718299 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -571.444785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.444785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991649 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.122 local terms energy: -151.474667 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -569.653521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.653521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.878984 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.300 local terms energy: -138.531836 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.881 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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -558.201927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.201927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.480575 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.015 local terms energy: -148.457108 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -495.438252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.438252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.953365 (E_RNA) where: Base-Base interactions energy: -357.008 where: short stacking energy: -131.529 Base-Backbone interact. energy: -1.910 local terms energy: -138.036056 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -472.657626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.657626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.397380 (E_RNA) where: Base-Base interactions energy: -354.298 where: short stacking energy: -138.530 Base-Backbone interact. energy: 0.610 local terms energy: -121.800955 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -606.480915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.480915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.809426 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.001 local terms energy: -165.434638 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -50.862 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -606.199753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.199753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685932 (E_RNA) where: Base-Base interactions energy: -443.152 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.332 local terms energy: -163.202376 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -596.784353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.784353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.143095 (E_RNA) where: Base-Base interactions energy: -440.146 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.001 local terms energy: -156.995772 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -588.346166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.346166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650364 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.002 local terms energy: -162.373076 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -582.621900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.621900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149632 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.005 local terms energy: -164.050453 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -567.178216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.178216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.537931 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.004 local terms energy: -152.572676 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.449 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: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -577.632904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048551 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -169.637 Base-Backbone interact. energy: 0.191 local terms energy: -149.047602 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.175 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -546.383588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.383588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.968875 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -150.543 Base-Backbone interact. energy: -0.095 local terms energy: -140.384220 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -516.214030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.214030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.970745 (E_RNA) where: Base-Base interactions energy: -375.496 where: short stacking energy: -135.825 Base-Backbone interact. energy: -1.732 local terms energy: -139.743495 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -473.487430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.487430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.453072 (E_RNA) where: Base-Base interactions energy: -362.624 where: short stacking energy: -133.802 Base-Backbone interact. energy: 1.075 local terms energy: -116.083234 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -605.722385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.722385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918271 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.006 local terms energy: -163.762351 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -609.787907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.787907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.247249 (E_RNA) where: Base-Base interactions energy: -447.414 where: short stacking energy: -172.383 Base-Backbone interact. energy: -0.239 local terms energy: -162.594837 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -597.237030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.237030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452494 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.320 local terms energy: -157.495131 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -585.893955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966441 (E_RNA) where: Base-Base interactions energy: -442.760 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.006 local terms energy: -143.200150 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -592.887166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.887166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.986389 (E_RNA) where: Base-Base interactions energy: -446.714 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.001 local terms energy: -148.462629 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -576.024014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270719 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.001 local terms energy: -148.392011 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -569.442145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.442145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830728 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.280 local terms energy: -144.901052 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -552.718861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.718861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796405 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.006 local terms energy: -138.621013 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -46.390 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: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -505.516338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.516338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.589210 (E_RNA) where: Base-Base interactions energy: -390.092 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.060 local terms energy: -118.437497 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -492.871383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.871383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.184316 (E_RNA) where: Base-Base interactions energy: -369.946 where: short stacking energy: -135.517 Base-Backbone interact. energy: -1.040 local terms energy: -123.198207 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -597.558200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605104 (E_RNA) where: Base-Base interactions energy: -441.351 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.001 local terms energy: -156.253780 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -598.934235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.934235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.318959 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.575 local terms energy: -163.569668 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -589.030915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.504897 (E_RNA) where: Base-Base interactions energy: -434.257 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.005 local terms energy: -155.242468 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -52.818 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: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -590.412709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.412709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.717266 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.001 local terms energy: -154.264602 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -582.810247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.810247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.942443 (E_RNA) where: Base-Base interactions energy: -434.641 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.001 local terms energy: -148.300784 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.798 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -581.834214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982861 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -160.551 Base-Backbone interact. energy: -1.091 local terms energy: -161.083947 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -561.933557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.933557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.284250 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.002 local terms energy: -138.528168 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -545.104669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.104669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.761893 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.263 local terms energy: -142.733222 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -521.151833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.151833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.103764 (E_RNA) where: Base-Base interactions energy: -378.089 where: short stacking energy: -138.502 Base-Backbone interact. energy: -0.105 local terms energy: -143.909961 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -39.658 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: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -470.304368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.304368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.977182 (E_RNA) where: Base-Base interactions energy: -359.189 where: short stacking energy: -136.185 Base-Backbone interact. energy: 2.312 local terms energy: -115.099380 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -611.821823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.821823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.190034 (E_RNA) where: Base-Base interactions energy: -447.121 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.215 local terms energy: -164.854629 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -609.071738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.071738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180424 (E_RNA) where: Base-Base interactions energy: -447.154 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.001 local terms energy: -162.026007 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -589.672706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.877122 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.015 local terms energy: -160.049682 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -589.345464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.345464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132345 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.001 local terms energy: -158.640321 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -582.434985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.434985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.609817 (E_RNA) where: Base-Base interactions energy: -425.943 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.284 local terms energy: -156.382270 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -574.206894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.206894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.668045 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.401 local terms energy: -148.331349 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -47.902 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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -560.453773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.453773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.691880 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.010 local terms energy: -138.469036 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -555.219818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.219818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.744870 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.142 local terms energy: -145.168048 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -511.729515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.729515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.495816 (E_RNA) where: Base-Base interactions energy: -384.518 where: short stacking energy: -143.094 Base-Backbone interact. energy: 1.491 local terms energy: -129.468797 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -38.877 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: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -479.738429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.738429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.325803 (E_RNA) where: Base-Base interactions energy: -360.470 where: short stacking energy: -137.644 Base-Backbone interact. energy: 1.280 local terms energy: -125.135958 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 4.587 (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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -602.616826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.616826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.773655 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.001 local terms energy: -162.818201 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -48.538 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: 170 Temperature: 0.950000 Total energy: -604.498287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.498287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.641011 (E_RNA) where: Base-Base interactions energy: -444.970 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.001 local terms energy: -159.670027 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -593.163446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.163446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.347311 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.041 local terms energy: -156.916848 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -598.982787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.275875 (E_RNA) where: Base-Base interactions energy: -434.167 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.002 local terms energy: -165.106985 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -593.495134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968604 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.002 local terms energy: -155.492978 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -570.565271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.565271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733743 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.005 local terms energy: -143.471046 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -48.314 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -548.428033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.428033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.009653 (E_RNA) where: Base-Base interactions energy: -413.103 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.080 local terms energy: -135.826685 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -551.127148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.127148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.303803 (E_RNA) where: Base-Base interactions energy: -412.805 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.125 local terms energy: -140.067731 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -493.574524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.574524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.227357 (E_RNA) where: Base-Base interactions energy: -374.441 where: short stacking energy: -146.169 Base-Backbone interact. energy: 1.287 local terms energy: -124.894131 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -494.460752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.460752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.998499 (E_RNA) where: Base-Base interactions energy: -369.755 where: short stacking energy: -132.724 Base-Backbone interact. energy: -0.917 local terms energy: -124.326588 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -600.179393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.179393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421260 (E_RNA) where: Base-Base interactions energy: -438.840 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.004 local terms energy: -161.577127 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -605.049277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.049277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.363527 (E_RNA) where: Base-Base interactions energy: -436.584 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.002 local terms energy: -168.777671 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -590.231801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.577694 (E_RNA) where: Base-Base interactions energy: -432.359 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.001 local terms energy: -158.217444 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -48.237 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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -586.845380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.845380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.952590 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.019 local terms energy: -156.655334 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -580.978530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.498065 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.007 local terms energy: -149.718452 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -559.110382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.110382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.817485 (E_RNA) where: Base-Base interactions energy: -410.898 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.145 local terms energy: -148.774066 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -568.589106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.589106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.014394 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.076 local terms energy: -144.861864 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -47.587 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -493.608490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.608490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.000594 (E_RNA) where: Base-Base interactions energy: -370.569 where: short stacking energy: -140.116 Base-Backbone interact. energy: -0.037 local terms energy: -126.394813 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -558.147204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.576313 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.003 local terms energy: -147.266424 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -497.223882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.223882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.050862 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -126.417 Base-Backbone interact. energy: 0.093 local terms energy: -134.445908 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -603.898871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.100501 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.157 local terms energy: -171.205258 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -600.915827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.049201 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.041 local terms energy: -162.558274 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -52.002 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -596.701878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.701878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911373 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.280 local terms energy: -160.570014 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -47.228 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: 172 Temperature: 1.050000 Total energy: -583.816496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.979865 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.014 local terms energy: -151.178753 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -573.782853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.184462 (E_RNA) where: Base-Base interactions energy: -426.357 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.090 local terms energy: -148.036245 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -587.520978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.520978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.795082 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.003 local terms energy: -156.982699 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -571.510124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.510124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.581307 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.012 local terms energy: -143.082897 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -489.527104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.527104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.573560 (E_RNA) where: Base-Base interactions energy: -360.434 where: short stacking energy: -136.947 Base-Backbone interact. energy: 0.028 local terms energy: -136.167688 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -548.033880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.033880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.178765 (E_RNA) where: Base-Base interactions energy: -407.227 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.044 local terms energy: -140.908043 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -47.396 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: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -484.513424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.513424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.895913 (E_RNA) where: Base-Base interactions energy: -352.944 where: short stacking energy: -133.263 Base-Backbone interact. energy: -0.481 local terms energy: -133.471661 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -38.774 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -609.022992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.022992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.235030 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.000 local terms energy: -168.158581 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -51.051 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: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -603.669693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.837281 (E_RNA) where: Base-Base interactions energy: -440.631 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.000 local terms energy: -163.205643 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -594.475838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.475838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.774152 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.002 local terms energy: -156.911570 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.644 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: 173 Temperature: 1.050000 Total energy: -590.454487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.454487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521095 (E_RNA) where: Base-Base interactions energy: -443.213 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.001 local terms energy: -147.306766 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -584.192352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.435667 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.122 local terms energy: -148.384247 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -46.136 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: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -575.550734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.550734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930982 (E_RNA) where: Base-Base interactions energy: -426.485 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.042 local terms energy: -149.403893 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -52.568 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -574.511596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.511596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.695280 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.005 local terms energy: -149.152386 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -570.236121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.236121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.579425 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.002 local terms energy: -146.151735 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -516.770509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.872929 (E_RNA) where: Base-Base interactions energy: -383.577 where: short stacking energy: -140.680 Base-Backbone interact. energy: 0.227 local terms energy: -134.523718 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -491.618277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.555256 (E_RNA) where: Base-Base interactions energy: -380.674 where: short stacking energy: -144.833 Base-Backbone interact. energy: 1.235 local terms energy: -116.116466 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -603.401031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.401031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.749246 (E_RNA) where: Base-Base interactions energy: -447.204 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.589 local terms energy: -156.552503 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -606.141478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.141478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.418485 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.577 local terms energy: -165.652427 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -588.699391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.699391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139630 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -166.215 Base-Backbone interact. energy: 0.098 local terms energy: -154.480449 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -592.840522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.011956 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.005 local terms energy: -158.069949 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -586.915773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.915773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.301186 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.001 local terms energy: -151.403297 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -585.108975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.261670 (E_RNA) where: Base-Base interactions energy: -435.061 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.001 local terms energy: -150.199747 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.495 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: 174 Temperature: 1.200000 Total energy: -573.704473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.704473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.395003 (E_RNA) where: Base-Base interactions energy: -418.752 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.002 local terms energy: -155.641073 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -559.333070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.333070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.703929 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.001 local terms energy: -144.269655 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -505.469568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.469568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.293485 (E_RNA) where: Base-Base interactions energy: -380.292 where: short stacking energy: -140.596 Base-Backbone interact. energy: 0.341 local terms energy: -126.342363 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -36.779 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -492.411928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.411928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.195412 (E_RNA) where: Base-Base interactions energy: -374.449 where: short stacking energy: -137.334 Base-Backbone interact. energy: 2.598 local terms energy: -122.609222 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -606.107697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.107697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.221321 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.002 local terms energy: -163.930210 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.280 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -607.076307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.076307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289242 (E_RNA) where: Base-Base interactions energy: -440.944 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.289 local terms energy: -166.056065 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -592.192765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.411247 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -173.217 Base-Backbone interact. energy: 1.050 local terms energy: -157.432816 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -587.670186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.849411 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.000 local terms energy: -160.490317 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.108 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -581.825963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.825963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.254591 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.003 local terms energy: -151.157160 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -578.988396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.988396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593226 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.006 local terms energy: -154.824023 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -567.445148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.445148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811689 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -165.401 Base-Backbone interact. energy: 0.624 local terms energy: -138.991866 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -559.079651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.079651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.622009 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.002 local terms energy: -138.447643 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -507.774187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.774187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.969788 (E_RNA) where: Base-Base interactions energy: -372.197 where: short stacking energy: -143.885 Base-Backbone interact. energy: 0.626 local terms energy: -137.398688 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -489.320850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.320850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.889723 (E_RNA) where: Base-Base interactions energy: -368.560 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.436 local terms energy: -121.893706 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -608.347829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.347829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.472749 (E_RNA) where: Base-Base interactions energy: -451.395 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.044 local terms energy: -158.798455 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -599.138661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.138661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361680 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.002 local terms energy: -166.766857 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.336 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -602.818809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.818809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.175880 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.002 local terms energy: -164.480232 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -590.172336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.172336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.466217 (E_RNA) where: Base-Base interactions energy: -434.175 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.004 local terms energy: -156.286995 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.935 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -583.295105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.295105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460078 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.012 local terms energy: -153.662710 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -51.385 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -579.513903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.875225 (E_RNA) where: Base-Base interactions energy: -420.384 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.001 local terms energy: -159.491006 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -578.705419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003673 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.001 local terms energy: -157.201249 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.908 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: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -558.622359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.878434 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.002 local terms energy: -136.459940 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -47.641 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -504.914057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.914057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.118836 (E_RNA) where: Base-Base interactions energy: -380.574 where: short stacking energy: -146.403 Base-Backbone interact. energy: -1.001 local terms energy: -125.543711 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -477.709099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.709099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.378621 (E_RNA) where: Base-Base interactions energy: -361.057 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.649 local terms energy: -119.673002 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -607.713516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.713516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.180971 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.008 local terms energy: -163.109442 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -601.425186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.425186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.797512 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.001 local terms energy: -162.981316 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.927 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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -592.420828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.420828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.852226 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.002 local terms energy: -158.922049 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -48.893 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -589.146367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.146367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.422628 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -170.062 Base-Backbone interact. energy: 0.776 local terms energy: -153.303413 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.188 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: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -586.445366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.445366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704589 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -162.438 Base-Backbone interact. energy: 0.672 local terms energy: -157.137130 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -49.676 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -579.789143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950873 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.026 local terms energy: -155.396506 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -568.216128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.216128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.540420 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.042 local terms energy: -153.780304 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -49.529 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: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -506.556288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.556288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.064812 (E_RNA) where: Base-Base interactions energy: -387.626 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.971 local terms energy: -118.467838 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -556.291244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.291244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099918 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.035 local terms energy: -153.472875 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -477.942317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.942317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.372823 (E_RNA) where: Base-Base interactions energy: -353.055 where: short stacking energy: -130.635 Base-Backbone interact. energy: 0.058 local terms energy: -129.375893 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -609.131729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.131729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.303755 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.083 local terms energy: -168.043860 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -51.071 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: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -599.747754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.747754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.969142 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.000 local terms energy: -157.050625 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -586.564253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.564253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907433 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.213 local terms energy: -156.415887 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -593.909019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.909019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.101220 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.156 local terms energy: -157.686437 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -584.370888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.370888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642645 (E_RNA) where: Base-Base interactions energy: -420.092 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.637 local terms energy: -163.913069 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -49.945 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: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -588.705373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.705373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.854034 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.004 local terms energy: -156.025940 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -577.094046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.094046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.762040 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.002 local terms energy: -151.374308 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -518.840707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.840707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.400743 (E_RNA) where: Base-Base interactions energy: -383.156 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.901 local terms energy: -138.343301 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -39.314 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: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -492.469796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.469796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.973344 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -137.393 Base-Backbone interact. energy: -0.187 local terms energy: -120.488312 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -528.068598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.068598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.243165 (E_RNA) where: Base-Base interactions energy: -410.196 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.163 local terms energy: -119.533304 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -611.605441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.605441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.643664 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.002 local terms energy: -167.974723 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.843 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -607.096414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.096414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.141232 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -174.108 Base-Backbone interact. energy: -0.005 local terms energy: -165.268355 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -598.573882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.573882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967127 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.172 local terms energy: -159.518850 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -594.511537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.511537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.805048 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.240 local terms energy: -157.997001 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -51.901 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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -575.940057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.940057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.406048 (E_RNA) where: Base-Base interactions energy: -434.245 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.043 local terms energy: -142.118187 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -51.964 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: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -582.318427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.318427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560039 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.025 local terms energy: -156.503581 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.132 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -572.219947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.219947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.620196 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.001 local terms energy: -142.283840 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -50.317 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: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -530.360543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.360543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.428077 (E_RNA) where: Base-Base interactions energy: -391.731 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.503 local terms energy: -139.193926 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -492.871605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.871605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.486498 (E_RNA) where: Base-Base interactions energy: -363.256 where: short stacking energy: -138.890 Base-Backbone interact. energy: 0.344 local terms energy: -132.714306 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -537.019034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.019034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.229229 (E_RNA) where: Base-Base interactions energy: -415.042 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.005 local terms energy: -124.485971 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -619.369168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.369168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.678235 (E_RNA) where: Base-Base interactions energy: -447.421 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.122 local terms energy: -172.135016 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -598.950012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.950012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193873 (E_RNA) where: Base-Base interactions energy: -441.060 where: short stacking energy: -174.425 Base-Backbone interact. energy: -0.000 local terms energy: -159.250117 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -599.993030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.993030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.344240 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.005 local terms energy: -166.811397 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -598.813888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.813888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.912472 (E_RNA) where: Base-Base interactions energy: -441.848 where: short stacking energy: -175.023 Base-Backbone interact. energy: -0.001 local terms energy: -157.063712 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -579.733920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.733920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.982117 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.035 local terms energy: -153.732024 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -576.609329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.609329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.844374 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.006 local terms energy: -153.651169 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -570.861249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.861249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.312139 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.002 local terms energy: -147.959444 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -507.263150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.263150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.564933 (E_RNA) where: Base-Base interactions energy: -366.549 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.600 local terms energy: -141.415550 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -534.362452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.362452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.248881 (E_RNA) where: Base-Base interactions energy: -392.863 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.001 local terms energy: -142.499209 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -476.683889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.683889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.062422 (E_RNA) where: Base-Base interactions energy: -362.407 where: short stacking energy: -131.575 Base-Backbone interact. energy: 0.116 local terms energy: -117.615272 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -602.197437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.197437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.356155 (E_RNA) where: Base-Base interactions energy: -444.424 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.001 local terms energy: -157.931498 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.987 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: 181 Temperature: 0.950000 Total energy: -602.165501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.165501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.580761 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.131 local terms energy: -168.287541 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -598.698444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.711183 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.012 local terms energy: -159.350416 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.013 (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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -583.532317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.532317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.933437 (E_RNA) where: Base-Base interactions energy: -432.270 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.014 local terms energy: -151.649284 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -46.613 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -585.972149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147606 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.623 local terms energy: -165.722467 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -577.409570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.409570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.717977 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.223 local terms energy: -143.322384 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -574.192424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.192424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.370043 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.005 local terms energy: -145.096398 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -18.475 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: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -550.128654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.820663 (E_RNA) where: Base-Base interactions energy: -411.341 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.000 local terms energy: -140.867563 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -513.620081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.620081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.762270 (E_RNA) where: Base-Base interactions energy: -377.037 where: short stacking energy: -142.718 Base-Backbone interact. energy: 0.163 local terms energy: -142.888225 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -498.358830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.358830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.627372 (E_RNA) where: Base-Base interactions energy: -375.344 where: short stacking energy: -136.544 Base-Backbone interact. energy: 7.929 local terms energy: -132.120871 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -615.781117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.781117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.470048 (E_RNA) where: Base-Base interactions energy: -443.562 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.001 local terms energy: -172.907092 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -600.471668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.471668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812043 (E_RNA) where: Base-Base interactions energy: -438.692 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.000 local terms energy: -162.119988 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -50.929 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -602.304717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.304717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.610181 (E_RNA) where: Base-Base interactions energy: -438.002 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.001 local terms energy: -164.607352 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.995 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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -590.958860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.958860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233974 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.016 local terms energy: -161.401200 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.557 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: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -581.349939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.349939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.465477 (E_RNA) where: Base-Base interactions energy: -427.718 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.005 local terms energy: -153.742686 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -577.874061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.094702 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.001 local terms energy: -146.723605 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.124 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -574.496016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.496016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.668706 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.576 local terms energy: -158.712859 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -550.498211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.498211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.106599 (E_RNA) where: Base-Base interactions energy: -408.268 where: short stacking energy: -149.764 Base-Backbone interact. energy: -0.122 local terms energy: -142.716126 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -46.831 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: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -504.437901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.437901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.563686 (E_RNA) where: Base-Base interactions energy: -373.888 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.368 local terms energy: -135.578796 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -494.342721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.342721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.285832 (E_RNA) where: Base-Base interactions energy: -371.370 where: short stacking energy: -137.159 Base-Backbone interact. energy: 0.634 local terms energy: -128.548846 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -608.522422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.522422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.794617 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.007 local terms energy: -168.560440 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.844 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -610.207389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.207389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.380050 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.042 local terms energy: -172.252682 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -591.044475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.044475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.226823 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.005 local terms energy: -152.754410 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -49.112 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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -589.970349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.311893 (E_RNA) where: Base-Base interactions energy: -434.180 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.003 local terms energy: -156.129489 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.627 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: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -574.531474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.531474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.769818 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.196 local terms energy: -141.535482 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -577.843614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.843614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.047248 (E_RNA) where: Base-Base interactions energy: -434.081 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.001 local terms energy: -143.965476 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -559.673690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.673690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.816689 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.002 local terms energy: -144.561417 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -548.612500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.862953 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.015 local terms energy: -144.010951 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -50.479 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -520.072805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.072805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.741782 (E_RNA) where: Base-Base interactions energy: -378.039 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.993 local terms energy: -141.709418 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -482.982206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.982206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.310246 (E_RNA) where: Base-Base interactions energy: -369.046 where: short stacking energy: -135.816 Base-Backbone interact. energy: 1.598 local terms energy: -122.335254 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -608.238615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.238615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785762 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.123 local terms energy: -168.330196 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -49.336 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: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -603.669667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977511 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.006 local terms energy: -162.862504 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -594.231618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.231618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.732012 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.001 local terms energy: -161.516562 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -52.366 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -596.425112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.425112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.944996 (E_RNA) where: Base-Base interactions energy: -441.323 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.002 local terms energy: -155.620148 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -49.494 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: 184 Temperature: 1.100000 Total energy: -590.684535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.684535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.130766 (E_RNA) where: Base-Base interactions energy: -430.522 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.001 local terms energy: -160.607958 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -577.162214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.162214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.561731 (E_RNA) where: Base-Base interactions energy: -414.717 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.002 local terms energy: -162.843127 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.364 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: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -569.508856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.508856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.730912 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.015 local terms energy: -152.383545 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -552.642785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.642785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215561 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.004 local terms energy: -142.266828 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -522.370848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.370848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.524841 (E_RNA) where: Base-Base interactions energy: -387.844 where: short stacking energy: -142.852 Base-Backbone interact. energy: 0.428 local terms energy: -136.108610 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -481.837536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.837536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.083559 (E_RNA) where: Base-Base interactions energy: -360.967 where: short stacking energy: -131.753 Base-Backbone interact. energy: 2.034 local terms energy: -124.150294 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -603.616200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.616200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.878007 (E_RNA) where: Base-Base interactions energy: -438.579 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.007 local terms energy: -165.291608 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -606.134039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.134039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.325790 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.000 local terms energy: -165.413870 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -48.766 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: 185 Temperature: 1.000000 Total energy: -604.616684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.616684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.729736 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.043 local terms energy: -165.188591 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -594.466711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.988255 (E_RNA) where: Base-Base interactions energy: -431.475 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.002 local terms energy: -163.511170 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.458 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: 185 Temperature: 1.100000 Total energy: -585.111423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.111423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.155584 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.001 local terms energy: -152.605721 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -579.669990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.669990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041521 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.010 local terms energy: -162.235714 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -47.899 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -558.828666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.828666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.572304 (E_RNA) where: Base-Base interactions energy: -408.360 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.045 local terms energy: -151.168251 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -567.021803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.273866 (E_RNA) where: Base-Base interactions energy: -411.744 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.004 local terms energy: -155.526127 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.053 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -509.089686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.089686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.819493 (E_RNA) where: Base-Base interactions energy: -368.180 where: short stacking energy: -137.153 Base-Backbone interact. energy: -0.611 local terms energy: -141.028274 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -39.145 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: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -484.577727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.577727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.622022 (E_RNA) where: Base-Base interactions energy: -372.245 where: short stacking energy: -137.997 Base-Backbone interact. energy: 1.490 local terms energy: -118.866998 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 5.044 (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: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -617.493883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.493883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.652485 (E_RNA) where: Base-Base interactions energy: -445.745 where: short stacking energy: -174.599 Base-Backbone interact. energy: -0.616 local terms energy: -171.291808 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.429 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: 186 Temperature: 0.950000 Total energy: -602.619883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.619883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.956612 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.001 local terms energy: -164.596767 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -594.111554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183728 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.000 local terms energy: -165.169662 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -596.638265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.638265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.779346 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.307 local terms energy: -162.272154 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -51.669 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -581.325086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.325086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.532016 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.000 local terms energy: -152.920119 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.943 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -582.419821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928262 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.058 local terms energy: -161.434302 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -561.812439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.812439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.080708 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.177 local terms energy: -139.527684 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -559.575238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871286 (E_RNA) where: Base-Base interactions energy: -409.996 where: short stacking energy: -153.533 Base-Backbone interact. energy: 0.133 local terms energy: -151.007844 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -45.756 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -506.550513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.550513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.123022 (E_RNA) where: Base-Base interactions energy: -384.938 where: short stacking energy: -144.139 Base-Backbone interact. energy: 1.695 local terms energy: -123.880011 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -495.641955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.641955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.097683 (E_RNA) where: Base-Base interactions energy: -375.474 where: short stacking energy: -143.039 Base-Backbone interact. energy: 0.463 local terms energy: -125.086018 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.209086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.209086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.471428 (E_RNA) where: Base-Base interactions energy: -448.427 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.004 local terms energy: -160.040249 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -602.056615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.056615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.221247 (E_RNA) where: Base-Base interactions energy: -438.085 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.017 local terms energy: -166.661093 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -593.100576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.100576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263340 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.179 local terms energy: -163.293744 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -596.046915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.046915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439495 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.122 local terms energy: -162.449690 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -582.157404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.157404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489017 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.002 local terms energy: -146.251210 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -591.655201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.655201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228578 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.001 local terms energy: -159.801098 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -47.768 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: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -562.229120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.229120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.739584 (E_RNA) where: Base-Base interactions energy: -420.505 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.157 local terms energy: -142.077286 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -48.690 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: 187 Temperature: 1.250000 Total energy: -558.333723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.333723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.518991 (E_RNA) where: Base-Base interactions energy: -406.382 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.027 local terms energy: -152.110030 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -503.792916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.792916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.665956 (E_RNA) where: Base-Base interactions energy: -374.225 where: short stacking energy: -137.468 Base-Backbone interact. energy: 0.332 local terms energy: -134.772484 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -487.654581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.654581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.081298 (E_RNA) where: Base-Base interactions energy: -352.361 where: short stacking energy: -127.691 Base-Backbone interact. energy: -0.230 local terms energy: -140.489463 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -608.014593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.014593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.204445 (E_RNA) where: Base-Base interactions energy: -444.801 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.000 local terms energy: -163.824835 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.190 (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: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -606.464527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.464527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.691632 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.001 local terms energy: -163.945300 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -597.604848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.604848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.709549 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.239 local terms energy: -161.277455 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -593.893852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.893852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.099795 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.126 local terms energy: -162.326633 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.724 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: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -573.022866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.022866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.379885 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -160.263 Base-Backbone interact. energy: 0.191 local terms energy: -144.404669 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -581.294214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.921732 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.160 local terms energy: -154.079923 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -566.326493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.326493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.888696 (E_RNA) where: Base-Base interactions energy: -411.817 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.212 local terms energy: -155.246768 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -556.318242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.847978 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.002 local terms energy: -137.155030 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -485.797594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.797594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.973112 (E_RNA) where: Base-Base interactions energy: -366.220 where: short stacking energy: -140.726 Base-Backbone interact. energy: -0.000 local terms energy: -123.753223 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -471.925425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.925425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.746694 (E_RNA) where: Base-Base interactions energy: -349.457 where: short stacking energy: -123.322 Base-Backbone interact. energy: -0.181 local terms energy: -124.108982 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -614.655615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.655615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.985104 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.005 local terms energy: -177.305868 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -50.061 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -596.736227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.736227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.977919 (E_RNA) where: Base-Base interactions energy: -438.989 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.042 local terms energy: -157.946671 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -598.525507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.525507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.947462 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.000 local terms energy: -169.556573 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -47.987 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: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -582.102965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.492206 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.587 local terms energy: -155.539335 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -591.682090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.682090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.803201 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.009 local terms energy: -157.761100 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -572.765495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.765495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.044872 (E_RNA) where: Base-Base interactions energy: -424.105 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.001 local terms energy: -150.377633 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -565.933372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326496 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.001 local terms energy: -146.353890 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -48.511 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: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -566.764350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.764350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.176656 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.021 local terms energy: -141.837851 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -498.772427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.772427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.906610 (E_RNA) where: Base-Base interactions energy: -370.758 where: short stacking energy: -139.638 Base-Backbone interact. energy: 0.354 local terms energy: -130.502577 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -38.318 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -497.319549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.319549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.714547 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -144.272 Base-Backbone interact. energy: 1.320 local terms energy: -125.494788 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -37.465 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: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -605.990127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.990127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.265841 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.001 local terms energy: -163.900869 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.276 (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: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -608.732226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.732226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.738581 (E_RNA) where: Base-Base interactions energy: -447.479 where: short stacking energy: -176.351 Base-Backbone interact. energy: -0.003 local terms energy: -161.256749 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -592.323741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.323741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.516386 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.003 local terms energy: -144.326056 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -592.916510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.916510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.216772 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.001 local terms energy: -168.916620 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -592.869955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.182747 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.008 local terms energy: -161.516586 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -567.406679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.820264 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.012 local terms energy: -150.748461 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -575.769886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956907 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.074 local terms energy: -148.043881 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -559.964654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.964654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.347749 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.290 local terms energy: -152.397447 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -492.674248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.674248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.806231 (E_RNA) where: Base-Base interactions energy: -374.307 where: short stacking energy: -138.067 Base-Backbone interact. energy: -0.560 local terms energy: -121.939968 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -496.099341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.099341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.658820 (E_RNA) where: Base-Base interactions energy: -364.721 where: short stacking energy: -136.617 Base-Backbone interact. energy: -1.180 local terms energy: -134.758310 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -612.839340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.839340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.129253 (E_RNA) where: Base-Base interactions energy: -451.856 where: short stacking energy: -176.458 Base-Backbone interact. energy: 0.433 local terms energy: -161.706082 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -609.387818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.387818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.020215 (E_RNA) where: Base-Base interactions energy: -441.093 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.001 local terms energy: -168.925861 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.980 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -599.023277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.023277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.271398 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.000 local terms energy: -164.059614 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -593.285757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.285757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.648501 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.002 local terms energy: -160.303234 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -582.262605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592288 (E_RNA) where: Base-Base interactions energy: -432.874 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.122 local terms energy: -149.596204 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -577.095904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.095904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.673055 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.002 local terms energy: -156.866142 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -574.159140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.159140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312294 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.292 local terms energy: -150.831119 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -574.487486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.487486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681428 (E_RNA) where: Base-Base interactions energy: -417.095 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.160 local terms energy: -157.426546 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -517.157936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.157936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.362762 (E_RNA) where: Base-Base interactions energy: -379.339 where: short stacking energy: -132.496 Base-Backbone interact. energy: 0.808 local terms energy: -140.832286 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -514.881187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.881187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672118 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.403 local terms energy: -137.230232 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -38.010 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: 192 Temperature: 0.900000 Total energy: -616.513527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.513527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.983296 (E_RNA) where: Base-Base interactions energy: -446.021 where: short stacking energy: -177.715 Base-Backbone interact. energy: -0.157 local terms energy: -170.805959 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -52.107 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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -602.874694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.291349 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -172.079 Base-Backbone interact. energy: -0.000 local terms energy: -163.293613 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -609.821172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.821172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.099172 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.002 local terms energy: -171.742074 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -587.935460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.935460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033163 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.004 local terms energy: -155.456232 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -51.863 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: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -574.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.600469 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.006 local terms energy: -146.273276 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.787 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -580.410260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630286 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.575 local terms energy: -152.837967 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -566.121608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.121608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498038 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.313 local terms energy: -146.418346 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.971 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: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -568.494343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.768666 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.417 local terms energy: -147.294165 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -503.226975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.226975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.916882 (E_RNA) where: Base-Base interactions energy: -375.450 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.118 local terms energy: -131.348987 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -489.318988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.318988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.636000 (E_RNA) where: Base-Base interactions energy: -360.011 where: short stacking energy: -126.916 Base-Backbone interact. energy: -0.050 local terms energy: -130.575176 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -609.263043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.263043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.813803 (E_RNA) where: Base-Base interactions energy: -439.415 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.724 local terms energy: -169.674198 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -52.132 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: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -605.472300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.472300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.643936 (E_RNA) where: Base-Base interactions energy: -447.747 where: short stacking energy: -173.392 Base-Backbone interact. energy: -0.000 local terms energy: -157.896240 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -596.910206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.910206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141964 (E_RNA) where: Base-Base interactions energy: -432.564 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.010 local terms energy: -166.778119 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -595.165107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.430567 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.001 local terms energy: -156.089939 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -572.939735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.939735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.199687 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.009 local terms energy: -154.717623 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -47.306 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -577.802947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.802947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.999270 (E_RNA) where: Base-Base interactions energy: -421.702 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.001 local terms energy: -156.296826 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -21.324 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -560.705834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.960993 (E_RNA) where: Base-Base interactions energy: -413.608 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.007 local terms energy: -147.345783 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -47.403 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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -573.936365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.936365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038192 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -153.728 Base-Backbone interact. energy: 1.971 local terms energy: -157.846245 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -498.988703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.988703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770232 (E_RNA) where: Base-Base interactions energy: -381.528 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.049 local terms energy: -118.193595 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -11.696 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -474.100414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.100414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.165005 (E_RNA) where: Base-Base interactions energy: -358.680 where: short stacking energy: -130.452 Base-Backbone interact. energy: -0.067 local terms energy: -116.418134 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -607.657716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.657716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.866757 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.001 local terms energy: -166.075793 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -603.713486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.842238 (E_RNA) where: Base-Base interactions energy: -436.944 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.001 local terms energy: -166.896474 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -50.409 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -599.689577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.689577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.998296 (E_RNA) where: Base-Base interactions energy: -433.207 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.375 local terms energy: -167.317048 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -588.305749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.305749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739945 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.001 local terms energy: -150.691800 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -573.052301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.052301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.238598 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.044 local terms energy: -146.017964 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -570.849834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.849834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283682 (E_RNA) where: Base-Base interactions energy: -428.564 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.042 local terms energy: -142.677691 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -48.504 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: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -570.515826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.859720 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -167.862 Base-Backbone interact. energy: 1.045 local terms energy: -151.750753 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -569.409036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.869079 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.576 local terms energy: -144.632735 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -47.868 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -492.641575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.641575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.347378 (E_RNA) where: Base-Base interactions energy: -379.988 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.026 local terms energy: -119.334227 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -490.375236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.375236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.157328 (E_RNA) where: Base-Base interactions energy: -364.249 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.010 local terms energy: -127.898384 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -33.132 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: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -607.021312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.021312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.341441 (E_RNA) where: Base-Base interactions energy: -442.502 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.002 local terms energy: -164.837025 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -601.281782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.281782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.663824 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.002 local terms energy: -164.726891 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -592.171185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.171185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656173 (E_RNA) where: Base-Base interactions energy: -441.441 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.239 local terms energy: -150.976316 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -50.209 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: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -582.033465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.744516 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.159 local terms energy: -155.950685 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -580.619714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.619714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.347975 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.001 local terms energy: -158.385981 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.926 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -572.257414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.257414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.818118 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.122 local terms energy: -162.189390 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -571.656434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.656434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.812661 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.002 local terms energy: -148.725217 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -49.508 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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -566.421806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.421806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.672327 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.042 local terms energy: -146.507091 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -499.877316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.877316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.126621 (E_RNA) where: Base-Base interactions energy: -376.063 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.149 local terms energy: -128.914503 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 5.249 (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: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -501.127009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.127009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.633821 (E_RNA) where: Base-Base interactions energy: -376.673 where: short stacking energy: -139.060 Base-Backbone interact. energy: -0.511 local terms energy: -124.450023 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -604.360284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.360284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.531525 (E_RNA) where: Base-Base interactions energy: -443.322 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.163 local terms energy: -161.046715 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -51.456 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: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -604.014719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.014719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.392918 (E_RNA) where: Base-Base interactions energy: -447.007 where: short stacking energy: -175.647 Base-Backbone interact. energy: -0.042 local terms energy: -157.343819 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.927 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: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -594.575583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.575583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898057 (E_RNA) where: Base-Base interactions energy: -439.059 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.044 local terms energy: -155.794454 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -590.512776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.512776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.866768 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.699 local terms energy: -169.890814 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -49.227 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: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -580.752942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.752942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.039722 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.282 local terms energy: -156.577537 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -580.659065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125840 (E_RNA) where: Base-Base interactions energy: -427.973 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.151 local terms energy: -153.002592 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -571.238595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.238595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.772524 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.125 local terms energy: -134.814373 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -561.686574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.686574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.010019 (E_RNA) where: Base-Base interactions energy: -415.451 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.001 local terms energy: -146.557762 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -500.661674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.661674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.232221 (E_RNA) where: Base-Base interactions energy: -366.595 where: short stacking energy: -139.658 Base-Backbone interact. energy: 2.275 local terms energy: -137.912010 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -480.729026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.729026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.024523 (E_RNA) where: Base-Base interactions energy: -362.774 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.052 local terms energy: -120.198771 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -602.091286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.091286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.361644 (E_RNA) where: Base-Base interactions energy: -440.703 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.000 local terms energy: -161.658068 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -601.300497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.300497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.058353 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.001 local terms energy: -169.887963 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.225 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: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -593.920029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.158831 (E_RNA) where: Base-Base interactions energy: -430.154 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.412 local terms energy: -163.592472 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -48.148 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: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -586.092653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.092653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.946682 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.003 local terms energy: -157.833150 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.798 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: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -583.098825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.691886 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.039 local terms energy: -149.888006 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -574.288530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.288530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.638395 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.264 local terms energy: -152.497291 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -562.904750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.904750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.651861 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -165.843 Base-Backbone interact. energy: 0.923 local terms energy: -140.642557 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -553.960562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.960562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.197671 (E_RNA) where: Base-Base interactions energy: -414.092 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.003 local terms energy: -140.102904 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -506.505536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.505536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.121973 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -143.400 Base-Backbone interact. energy: -1.257 local terms energy: -129.676178 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 3.616 (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: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -482.122950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.122950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.212959 (E_RNA) where: Base-Base interactions energy: -363.872 where: short stacking energy: -129.021 Base-Backbone interact. energy: 0.421 local terms energy: -120.761490 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -32.510 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -607.558281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.558281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.790200 (E_RNA) where: Base-Base interactions energy: -444.757 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.001 local terms energy: -163.031768 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -48.686 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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -601.349390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662284 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.001 local terms energy: -162.710447 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -593.752630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.752630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.915520 (E_RNA) where: Base-Base interactions energy: -439.772 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.255 local terms energy: -153.888669 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -586.483390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.483390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.668809 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.001 local terms energy: -152.513967 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -591.936377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.936377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990529 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.000 local terms energy: -156.262655 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -579.605207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.800197 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.017 local terms energy: -156.899427 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -561.276546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.276546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.570014 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.002 local terms energy: -147.266329 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -558.799455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.799455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.211876 (E_RNA) where: Base-Base interactions energy: -422.550 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.488 local terms energy: -136.173910 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -509.550215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.550215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.373030 (E_RNA) where: Base-Base interactions energy: -377.372 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.297 local terms energy: -132.704369 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -487.905709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.905709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.915861 (E_RNA) where: Base-Base interactions energy: -357.670 where: short stacking energy: -128.802 Base-Backbone interact. energy: -0.421 local terms energy: -132.824180 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -611.208633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.208633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.395691 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.001 local terms energy: -165.766015 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -604.822113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.822113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.869684 (E_RNA) where: Base-Base interactions energy: -442.415 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.362 local terms energy: -162.092889 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.386 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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -598.355932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.355932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.704134 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.041 local terms energy: -162.423459 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -595.714126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.714126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.005968 (E_RNA) where: Base-Base interactions energy: -441.796 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.018 local terms energy: -154.428271 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -581.995968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.124263 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.156 local terms energy: -157.620174 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -568.795545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.795545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.075465 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.000 local terms energy: -138.061592 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -45.499 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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -564.381748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.381748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.795382 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.001 local terms energy: -142.182931 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -558.365916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.365916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.857420 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.006 local terms energy: -144.268831 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -476.850045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.850045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.912704 (E_RNA) where: Base-Base interactions energy: -359.788 where: short stacking energy: -134.611 Base-Backbone interact. energy: 1.744 local terms energy: -120.868003 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -496.462039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.462039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.114466 (E_RNA) where: Base-Base interactions energy: -378.659 where: short stacking energy: -140.701 Base-Backbone interact. energy: 1.422 local terms energy: -119.878078 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -34.582 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: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -607.486777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.109197 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.123 local terms energy: -169.018023 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -50.176 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: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -606.845258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.845258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.932900 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.280 local terms energy: -172.580132 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -593.939255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.939255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.182900 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.003 local terms energy: -157.387729 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.043 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: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -591.149745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.149745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.576176 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.123 local terms energy: -155.288181 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -572.850609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.850609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684426 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.137 local terms energy: -148.709625 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -568.037614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.037614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346974 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.005 local terms energy: -152.807343 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.627 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -553.176037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.176037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.652186 (E_RNA) where: Base-Base interactions energy: -411.872 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.002 local terms energy: -141.777516 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -561.388450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.388450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.869448 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.005 local terms energy: -152.668974 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -520.080883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.080883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.211653 (E_RNA) where: Base-Base interactions energy: -382.119 where: short stacking energy: -141.710 Base-Backbone interact. energy: 0.474 local terms energy: -139.565957 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -39.112 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -496.771502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.771502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.370730 (E_RNA) where: Base-Base interactions energy: -368.674 where: short stacking energy: -132.775 Base-Backbone interact. energy: -0.470 local terms energy: -130.226983 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -609.476038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.476038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.752681 (E_RNA) where: Base-Base interactions energy: -447.435 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.001 local terms energy: -162.317038 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.207 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: 201 Temperature: 0.950000 Total energy: -614.574565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.574565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.895455 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.122 local terms energy: -177.391925 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -594.590077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.590077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.001767 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.041 local terms energy: -165.099273 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -590.490948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.833115 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.001 local terms energy: -159.885488 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -50.617 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: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -585.314509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.314509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748110 (E_RNA) where: Base-Base interactions energy: -429.296 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.043 local terms energy: -156.408893 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -51.003 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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -576.160294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.160294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.360230 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.001 local terms energy: -143.755637 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -564.410545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.932756 (E_RNA) where: Base-Base interactions energy: -416.631 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.320 local terms energy: -147.981345 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -548.044269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.044269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.506703 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.007 local terms energy: -125.300796 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -45.575 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -501.849344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.849344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.004072 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -144.113 Base-Backbone interact. energy: 2.123 local terms energy: -119.827817 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -37.222 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -493.762436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.762436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263018 (E_RNA) where: Base-Base interactions energy: -373.163 where: short stacking energy: -135.776 Base-Backbone interact. energy: -1.534 local terms energy: -119.566845 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -609.823972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.823972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.220202 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -169.390 Base-Backbone interact. energy: 0.864 local terms energy: -171.876027 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.420 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: 202 Temperature: 0.950000 Total energy: -595.348558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.348558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583260 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.006 local terms energy: -155.251993 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.564 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: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -596.427507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.427507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.669880 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.000 local terms energy: -160.213053 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -583.111036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.111036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.803115 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.003 local terms energy: -151.241381 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -45.020 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -578.258325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.258325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.007882 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.122 local terms energy: -159.639394 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -48.433 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -577.439567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.439567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792725 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.123 local terms energy: -154.941854 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -558.885102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.885102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.411348 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.058 local terms energy: -138.022228 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -570.833540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.833540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003673 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.001 local terms energy: -146.960717 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -47.113 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -498.507935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.507935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.181788 (E_RNA) where: Base-Base interactions energy: -371.775 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.825 local terms energy: -126.581427 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -470.536332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.536332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.207693 (E_RNA) where: Base-Base interactions energy: -346.350 where: short stacking energy: -124.339 Base-Backbone interact. energy: 1.371 local terms energy: -132.228048 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -614.629796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.629796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.803953 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.165 local terms energy: -173.039750 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -598.272935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.272935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.637763 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -174.589 Base-Backbone interact. energy: -0.001 local terms energy: -159.030760 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -596.087586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.087586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.405818 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.850 local terms energy: -157.631725 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.861 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: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -594.966992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.966992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.092511 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.042 local terms energy: -160.139227 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -580.885710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.885710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.371852 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.153 local terms energy: -152.881740 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -577.016209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.016209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.365507 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.170 local terms energy: -157.937883 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -565.993190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365647 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.314 local terms energy: -147.907811 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -46.642 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: 203 Temperature: 1.250000 Total energy: -566.880876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.880876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.187373 (E_RNA) where: Base-Base interactions energy: -423.293 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.007 local terms energy: -143.887166 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -49.480 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: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -495.906953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.906953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.910428 (E_RNA) where: Base-Base interactions energy: -369.381 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.685 local terms energy: -127.844577 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -489.092497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.092497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.982304 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -132.988 Base-Backbone interact. energy: 0.184 local terms energy: -123.518688 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -606.799221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.799221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.937405 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.082 local terms energy: -171.786395 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -599.634791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.634791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.689260 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.007 local terms energy: -159.050443 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -599.065863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.366339 (E_RNA) where: Base-Base interactions energy: -443.460 where: short stacking energy: -172.843 Base-Backbone interact. energy: -0.006 local terms energy: -155.900261 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -587.963379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.963379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.178050 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.010 local terms energy: -153.890775 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -571.071578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.071578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178090 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.038 local terms energy: -146.168020 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -48.129 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: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -581.091262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.091262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.596112 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.007 local terms energy: -150.434119 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -578.976491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.976491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.429542 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.048 local terms energy: -153.001399 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -51.257 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: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -554.900790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.900790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492106 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.001 local terms energy: -139.157816 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -504.317657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.317657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.868352 (E_RNA) where: Base-Base interactions energy: -377.011 where: short stacking energy: -135.793 Base-Backbone interact. energy: -1.338 local terms energy: -126.518857 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -462.829599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.829599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.794971 (E_RNA) where: Base-Base interactions energy: -349.446 where: short stacking energy: -128.049 Base-Backbone interact. energy: -1.084 local terms energy: -117.264757 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -615.072871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.072871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.143860 (E_RNA) where: Base-Base interactions energy: -442.401 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.002 local terms energy: -172.741135 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -609.337822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.337822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.616011 (E_RNA) where: Base-Base interactions energy: -444.600 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.041 local terms energy: -164.974350 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -596.008939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.008939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.272797 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.001 local terms energy: -160.570428 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -49.616 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: 205 Temperature: 1.050000 Total energy: -584.430920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.430920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739837 (E_RNA) where: Base-Base interactions energy: -438.842 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.003 local terms energy: -145.894712 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -593.089123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.271317 (E_RNA) where: Base-Base interactions energy: -436.574 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.246 local terms energy: -156.452002 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.775 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: 205 Temperature: 1.150000 Total energy: -577.634870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.634870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.100384 (E_RNA) where: Base-Base interactions energy: -418.188 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.005 local terms energy: -159.907426 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.036 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -560.936579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.936579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.120666 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.134 local terms energy: -138.378324 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -524.074440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.074440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.575318 (E_RNA) where: Base-Base interactions energy: -387.427 where: short stacking energy: -143.299 Base-Backbone interact. energy: 0.567 local terms energy: -138.716011 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -546.104686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.104686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.523889 (E_RNA) where: Base-Base interactions energy: -406.116 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.001 local terms energy: -141.254009 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -473.048985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.048985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.100045 (E_RNA) where: Base-Base interactions energy: -355.412 where: short stacking energy: -134.072 Base-Backbone interact. energy: 1.457 local terms energy: -123.144710 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 4.051 (S_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: 206 Temperature: 0.900000 Total energy: -615.636851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.636851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.766273 (E_RNA) where: Base-Base interactions energy: -446.417 where: short stacking energy: -174.971 Base-Backbone interact. energy: -0.000 local terms energy: -169.348797 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -49.761 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: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -597.872136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.872136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.234077 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.001 local terms energy: -161.258442 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -594.627526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.627526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.109097 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.005 local terms energy: -158.953588 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.597 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -583.450755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.450755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.608546 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.037 local terms energy: -153.264830 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -582.277770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.277770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.656401 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.041 local terms energy: -148.106548 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -583.508040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775348 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -164.068 Base-Backbone interact. energy: 0.705 local terms energy: -155.550765 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -569.082060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.082060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.283273 (E_RNA) where: Base-Base interactions energy: -414.473 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.131 local terms energy: -154.679168 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -50.390 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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -519.418606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.418606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.027242 (E_RNA) where: Base-Base interactions energy: -387.818 where: short stacking energy: -149.644 Base-Backbone interact. energy: 2.170 local terms energy: -134.379533 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -552.949758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.404016 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.001 local terms energy: -138.013999 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.454 (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: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -507.179806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.179806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.524407 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -136.664 Base-Backbone interact. energy: 0.077 local terms energy: -120.808119 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -609.949494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.949494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.412695 (E_RNA) where: Base-Base interactions energy: -445.252 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.003 local terms energy: -165.157238 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -593.246174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.593562 (E_RNA) where: Base-Base interactions energy: -427.976 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.870 local terms energy: -164.747656 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -599.309676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.309676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.373481 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -165.676 Base-Backbone interact. energy: 0.216 local terms energy: -167.309288 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -590.880301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.880301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212631 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.001 local terms energy: -149.436577 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -576.739131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.739131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.014108 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.246 local terms energy: -145.953211 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -573.119231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.119231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353870 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.172 local terms energy: -154.970101 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -564.198559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.198559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.054124 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.002 local terms energy: -150.048805 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -559.815714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.815714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184155 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.002 local terms energy: -133.626324 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -492.815419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.815419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.795498 (E_RNA) where: Base-Base interactions energy: -386.039 where: short stacking energy: -135.174 Base-Backbone interact. energy: 0.232 local terms energy: -107.987917 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -33.678 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: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -505.354486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.354486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.035440 (E_RNA) where: Base-Base interactions energy: -380.607 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.465 local terms energy: -124.963448 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -606.233487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.456149 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.008 local terms energy: -161.940213 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -601.586252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.586252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723860 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.001 local terms energy: -165.720914 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -48.594 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -596.613875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.113553 (E_RNA) where: Base-Base interactions energy: -440.947 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.281 local terms energy: -155.885870 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -51.110 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: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -592.766496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212248 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.001 local terms energy: -157.733853 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -571.828723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.142706 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.292 local terms energy: -149.113157 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -566.077295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.077295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.411439 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -164.890 Base-Backbone interact. energy: 0.467 local terms energy: -146.217510 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -48.379 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: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -559.957409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104725 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.347 local terms energy: -135.402475 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -563.736080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.692905 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.289 local terms energy: -161.175133 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -506.959756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.959756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.380807 (E_RNA) where: Base-Base interactions energy: -369.141 where: short stacking energy: -143.802 Base-Backbone interact. energy: -1.217 local terms energy: -138.022948 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -487.064420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.064420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.019126 (E_RNA) where: Base-Base interactions energy: -365.973 where: short stacking energy: -134.904 Base-Backbone interact. energy: 0.535 local terms energy: -124.580749 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 2.955 (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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -607.443261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.443261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.574603 (E_RNA) where: Base-Base interactions energy: -443.881 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.003 local terms energy: -163.689876 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -52.189 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: 209 Temperature: 0.950000 Total energy: -607.845266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.845266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.096077 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.000 local terms energy: -170.224811 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -596.900780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.126520 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.004 local terms energy: -160.181718 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -51.030 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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -593.435660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.435660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762930 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.212 local terms energy: -162.145608 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -51.907 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: 209 Temperature: 1.100000 Total energy: -589.273597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.273597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.496399 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.000 local terms energy: -156.145525 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -555.639887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.639887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.036759 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.002 local terms energy: -139.521023 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -45.849 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: 209 Temperature: 1.200000 Total energy: -567.658662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.853265 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.003 local terms energy: -139.139946 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -523.092987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.092987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.264984 (E_RNA) where: Base-Base interactions energy: -380.862 where: short stacking energy: -139.424 Base-Backbone interact. energy: 0.324 local terms energy: -143.727405 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -565.402481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.402481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147188 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.001 local terms energy: -147.183565 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.880 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: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -487.561145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.561145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.761406 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -135.580 Base-Backbone interact. energy: 1.527 local terms energy: -128.069471 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -614.392875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.392875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.625328 (E_RNA) where: Base-Base interactions energy: -448.984 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.002 local terms energy: -165.639262 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -607.500515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.500515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.887381 (E_RNA) where: Base-Base interactions energy: -446.239 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.000 local terms energy: -161.647999 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -596.320211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.320211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359732 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.001 local terms energy: -154.825541 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.003 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: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -581.425759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.490836 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.015 local terms energy: -149.597473 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.906 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: 210 Temperature: 1.100000 Total energy: -572.642842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095353 (E_RNA) where: Base-Base interactions energy: -428.828 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.361 local terms energy: -145.128140 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -569.424579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.424579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.953480 (E_RNA) where: Base-Base interactions energy: -419.531 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.005 local terms energy: -150.417476 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -566.339508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.777888 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.006 local terms energy: -145.577817 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.478 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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -517.871603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.871603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.444496 (E_RNA) where: Base-Base interactions energy: -388.816 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.231 local terms energy: -129.396769 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -558.662893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.662893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143560 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.018 local terms energy: -137.603152 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -498.579299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.579299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.233080 (E_RNA) where: Base-Base interactions energy: -362.182 where: short stacking energy: -137.511 Base-Backbone interact. energy: -0.848 local terms energy: -137.202878 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -611.732377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.732377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.936229 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.122 local terms energy: -168.767231 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -51.300 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -601.312908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.312908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.379513 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.001 local terms energy: -157.587884 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -599.876239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.876239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.103257 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.000 local terms energy: -164.752958 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -575.711130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.966201 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.002 local terms energy: -137.269697 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -577.805548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.805548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.280100 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.469 local terms energy: -155.649608 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -579.891775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.891775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.154912 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.002 local terms energy: -164.599830 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -48.769 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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -557.557587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.172620 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.280 local terms energy: -144.394460 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -565.782539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.782539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.514976 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.001 local terms energy: -148.203385 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -48.753 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: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -507.104682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.104682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.566742 (E_RNA) where: Base-Base interactions energy: -380.177 where: short stacking energy: -138.174 Base-Backbone interact. energy: 0.766 local terms energy: -128.156050 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -518.872597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.872597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.641630 (E_RNA) where: Base-Base interactions energy: -402.084 where: short stacking energy: -143.006 Base-Backbone interact. energy: 1.869 local terms energy: -119.426519 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -615.928163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.928163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.089737 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.578 local terms energy: -172.693893 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.484 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: 212 Temperature: 0.950000 Total energy: -596.956523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.956523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.273218 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.123 local terms energy: -157.361914 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -586.768704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.949895 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.336 local terms energy: -155.459847 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -45.525 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -596.470207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.470207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737448 (E_RNA) where: Base-Base interactions energy: -433.988 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.239 local terms energy: -162.509640 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -575.460765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.617535 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.095 local terms energy: -156.017739 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -569.027102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.027102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.267987 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.001 local terms energy: -144.665896 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -580.662422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.662422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245001 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.001 local terms energy: -155.932378 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -48.283 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -565.915742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.915742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047962 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.122 local terms energy: -143.006744 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.838 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: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -499.272633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.272633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.112887 (E_RNA) where: Base-Base interactions energy: -379.388 where: short stacking energy: -130.717 Base-Backbone interact. energy: 3.898 local terms energy: -125.622401 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -492.355487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.355487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.343011 (E_RNA) where: Base-Base interactions energy: -372.346 where: short stacking energy: -138.902 Base-Backbone interact. energy: 2.022 local terms energy: -123.019006 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -617.151579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.151579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.363254 (E_RNA) where: Base-Base interactions energy: -452.700 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.240 local terms energy: -164.423084 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.508 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: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -600.974216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.974216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.138618 (E_RNA) where: Base-Base interactions energy: -437.164 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.001 local terms energy: -163.973559 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -594.306368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.306368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.548395 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.006 local terms energy: -153.707735 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -587.652822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.652822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.815054 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.013 local terms energy: -159.150302 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.230 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -591.814072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.814072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924415 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.001 local terms energy: -162.056944 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.405 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: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -580.199349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.647069 (E_RNA) where: Base-Base interactions energy: -423.454 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.011 local terms energy: -157.181240 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -569.422222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.422222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.989311 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.157 local terms energy: -150.246437 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -515.210777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.210777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.100686 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -144.975 Base-Backbone interact. energy: 3.994 local terms energy: -128.130234 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -556.136611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.136611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.667029 (E_RNA) where: Base-Base interactions energy: -410.196 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.382 local terms energy: -146.089000 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -498.635224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.635224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.102158 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -140.195 Base-Backbone interact. energy: -0.184 local terms energy: -125.845216 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -609.023700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.023700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.161207 (E_RNA) where: Base-Base interactions energy: -444.990 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.007 local terms energy: -165.385183 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -607.908478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.908478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.014576 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.000 local terms energy: -164.570715 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -607.217713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.217713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.264303 (E_RNA) where: Base-Base interactions energy: -446.402 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.001 local terms energy: -160.861272 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -588.842655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.117129 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.002 local terms energy: -159.096452 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -572.837715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.837715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.426861 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.045 local terms energy: -155.018475 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -49.045 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: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -570.683533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.683533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.096743 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.158 local terms energy: -160.708227 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -51.292 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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -572.626222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.626222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.149442 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.001 local terms energy: -146.556713 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -519.808997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.808997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.952469 (E_RNA) where: Base-Base interactions energy: -384.094 where: short stacking energy: -146.161 Base-Backbone interact. energy: 1.938 local terms energy: -139.095300 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -495.900190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.900190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.366092 (E_RNA) where: Base-Base interactions energy: -365.483 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.789 local terms energy: -131.094280 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -41.299 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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -544.260169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.260169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.786275 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.109 local terms energy: -138.398007 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -606.462926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.462926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.784672 (E_RNA) where: Base-Base interactions energy: -443.838 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.000 local terms energy: -162.946405 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.668 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: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -606.721560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.721560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.062425 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.002 local terms energy: -167.788248 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -49.931 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -598.050913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672079 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.001 local terms energy: -163.104717 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -581.964529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.547869 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.211 local terms energy: -152.013922 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -48.108 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -585.343246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.343246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721691 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.000 local terms energy: -157.319777 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.987 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: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -578.007270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407742 (E_RNA) where: Base-Base interactions energy: -428.961 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.001 local terms energy: -149.445552 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -48.179 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -562.130408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.130408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.646286 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.006 local terms energy: -133.136467 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -500.671254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.671254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.451854 (E_RNA) where: Base-Base interactions energy: -367.963 where: short stacking energy: -140.636 Base-Backbone interact. energy: 1.131 local terms energy: -135.619887 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -36.107 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -507.319165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.319165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.104501 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -145.486 Base-Backbone interact. energy: 0.529 local terms energy: -134.223743 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -543.112516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.112516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.351872 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.213 local terms energy: -126.124718 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -608.321628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.629545 (E_RNA) where: Base-Base interactions energy: -445.223 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.239 local terms energy: -163.167921 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.448126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.448126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.202762 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.001 local terms energy: -163.221511 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -592.196377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.196377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461114 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.595 local terms energy: -166.385844 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -592.276949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.276949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.562575 (E_RNA) where: Base-Base interactions energy: -439.912 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.000 local terms energy: -152.650239 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -587.105972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.105972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.362871 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.293 local terms energy: -149.820454 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -51.206 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -572.377189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.377189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.527237 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.289 local terms energy: -146.266534 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -547.330950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.330950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569725 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.916 local terms energy: -130.789923 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -508.013865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.013865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.640315 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -134.761 Base-Backbone interact. energy: -0.012 local terms energy: -129.401795 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -549.952281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.952281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.565685 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.746 local terms energy: -150.767242 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.649 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: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -505.340300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.340300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.470937 (E_RNA) where: Base-Base interactions energy: -378.289 where: short stacking energy: -144.144 Base-Backbone interact. energy: -1.244 local terms energy: -128.938023 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 3.131 (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: 217 Temperature: 0.900000 Total energy: -609.347722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.347722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.488780 (E_RNA) where: Base-Base interactions energy: -445.900 where: short stacking energy: -174.216 Base-Backbone interact. energy: -0.001 local terms energy: -165.146641 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -604.173298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.173298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.340481 (E_RNA) where: Base-Base interactions energy: -440.226 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.360 local terms energy: -163.754046 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -596.646947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.646947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.838343 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -173.555 Base-Backbone interact. energy: -0.000 local terms energy: -154.802151 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -46.458 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: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -591.645362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.158048 (E_RNA) where: Base-Base interactions energy: -442.345 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.238 local terms energy: -149.575077 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.147 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -587.533444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.533444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.719268 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.908 local terms energy: -162.654683 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -562.113449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.113449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.506402 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.044 local terms energy: -143.714112 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -569.454864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.454864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.064336 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.002 local terms energy: -147.535597 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.202 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -554.448422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.448422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.592235 (E_RNA) where: Base-Base interactions energy: -413.898 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.011 local terms energy: -140.682948 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -48.114 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -496.652514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.652514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.963417 (E_RNA) where: Base-Base interactions energy: -376.563 where: short stacking energy: -136.590 Base-Backbone interact. energy: 0.904 local terms energy: -121.304444 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -493.992155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.992155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.659110 (E_RNA) where: Base-Base interactions energy: -360.233 where: short stacking energy: -127.234 Base-Backbone interact. energy: -1.457 local terms energy: -133.968733 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -36.843 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: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -611.947055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.947055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.140368 (E_RNA) where: Base-Base interactions energy: -449.393 where: short stacking energy: -172.492 Base-Backbone interact. energy: -0.446 local terms energy: -164.216457 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -602.149609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.149609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.258647 (E_RNA) where: Base-Base interactions energy: -439.254 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.169 local terms energy: -162.835601 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -598.029415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.029415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.373311 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.000 local terms energy: -159.835747 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -592.444103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.776604 (E_RNA) where: Base-Base interactions energy: -426.265 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.002 local terms energy: -166.510502 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -575.737890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.145569 (E_RNA) where: Base-Base interactions energy: -428.019 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.002 local terms energy: -149.211741 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -577.245640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.598933 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.001 local terms energy: -151.786766 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -562.153278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.153278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.667561 (E_RNA) where: Base-Base interactions energy: -417.421 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.598 local terms energy: -144.648199 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -570.173523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.420937 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.001 local terms energy: -150.513819 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -506.631607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.631607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.534444 (E_RNA) where: Base-Base interactions energy: -377.109 where: short stacking energy: -141.787 Base-Backbone interact. energy: -0.769 local terms energy: -130.656562 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -501.856984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.856984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.244024 (E_RNA) where: Base-Base interactions energy: -366.980 where: short stacking energy: -136.648 Base-Backbone interact. energy: -0.043 local terms energy: -138.220703 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -615.533084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.533084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.683431 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.000 local terms energy: -167.476705 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -603.100096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.100096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307124 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.000 local terms energy: -164.779975 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.506 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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -594.349221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.349221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470338 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.001 local terms energy: -167.295115 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -51.341 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: 219 Temperature: 1.050000 Total energy: -594.246523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.465477 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.004 local terms energy: -165.819517 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.487 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -576.884115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.064032 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.016 local terms energy: -157.137481 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -571.947031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440039 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -165.687 Base-Backbone interact. energy: 0.088 local terms energy: -150.945511 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -576.016701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.016701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.457671 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.239 local terms energy: -157.430839 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -47.294 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: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -562.247189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458596 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.041 local terms energy: -148.330758 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -46.378 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: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -497.173971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.173971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.351244 (E_RNA) where: Base-Base interactions energy: -382.247 where: short stacking energy: -141.976 Base-Backbone interact. energy: 1.175 local terms energy: -118.279711 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -38.503 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: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -480.319116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.319116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.609838 (E_RNA) where: Base-Base interactions energy: -361.140 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.280 local terms energy: -122.190119 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 3.291 (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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -615.315109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.315109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.440553 (E_RNA) where: Base-Base interactions energy: -448.885 where: short stacking energy: -174.469 Base-Backbone interact. energy: -0.001 local terms energy: -166.554738 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -50.673 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -598.435730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.435730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.210093 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.000 local terms energy: -171.335697 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -50.340 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -590.936409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.936409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.412719 (E_RNA) where: Base-Base interactions energy: -443.117 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.280 local terms energy: -148.015890 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -586.602007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.602007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056308 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.006 local terms energy: -163.348850 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -577.384256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786248 (E_RNA) where: Base-Base interactions energy: -414.138 where: short stacking energy: -164.571 Base-Backbone interact. energy: -1.003 local terms energy: -162.645754 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -573.005027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.112360 (E_RNA) where: Base-Base interactions energy: -433.694 where: short stacking energy: -165.298 Base-Backbone interact. energy: 0.337 local terms energy: -139.755972 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -48.684 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -572.781402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.117463 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.282 local terms energy: -150.288014 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -564.544194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.544194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.839224 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.001 local terms energy: -145.227860 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -490.556940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.556940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.852663 (E_RNA) where: Base-Base interactions energy: -365.134 where: short stacking energy: -134.523 Base-Backbone interact. energy: 1.190 local terms energy: -127.908630 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -39.366 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -485.520528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.520528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.652105 (E_RNA) where: Base-Base interactions energy: -360.792 where: short stacking energy: -132.613 Base-Backbone interact. energy: 2.632 local terms energy: -130.491925 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -611.412136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.412136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.626806 (E_RNA) where: Base-Base interactions energy: -440.856 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.001 local terms energy: -170.769441 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -51.168 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: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -603.311309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.311309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.716211 (E_RNA) where: Base-Base interactions energy: -445.109 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.002 local terms energy: -158.605501 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -594.917895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.917895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.113737 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.083 local terms energy: -166.891173 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.475 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: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -576.284741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.284741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.421305 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.128 local terms energy: -149.542578 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -583.201370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.201370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.316406 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.083 local terms energy: -147.396754 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -50.360 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: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -582.838857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.838857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.343670 (E_RNA) where: Base-Base interactions energy: -432.274 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.022 local terms energy: -151.047035 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -575.000450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.000450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.175938 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.125 local terms energy: -147.826414 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -555.977416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.977416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.094925 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.001 local terms energy: -135.542431 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.664 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: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -495.140629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.140629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.784590 (E_RNA) where: Base-Base interactions energy: -372.508 where: short stacking energy: -138.906 Base-Backbone interact. energy: -0.589 local terms energy: -123.014525 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -495.605815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.605815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.154917 (E_RNA) where: Base-Base interactions energy: -369.909 where: short stacking energy: -141.953 Base-Backbone interact. energy: -0.003 local terms energy: -129.242512 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -603.988844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.988844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.197365 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.003 local terms energy: -165.231471 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.067 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -608.903746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.903746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.116849 (E_RNA) where: Base-Base interactions energy: -436.396 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.002 local terms energy: -172.952129 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -587.875784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.875784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087655 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -167.143 Base-Backbone interact. energy: 0.162 local terms energy: -157.547316 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -48.992 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: 222 Temperature: 1.050000 Total energy: -600.785996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.785996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.947124 (E_RNA) where: Base-Base interactions energy: -441.808 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.005 local terms energy: -159.134718 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -590.797313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198517 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.001 local terms energy: -165.339422 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -574.889656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.157259 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.002 local terms energy: -155.083415 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -563.293905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.293905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.643252 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.004 local terms energy: -136.468800 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -565.488228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.488228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.678212 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.002 local terms energy: -141.146281 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -47.943 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: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -483.696400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.696400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.829944 (E_RNA) where: Base-Base interactions energy: -349.788 where: short stacking energy: -131.073 Base-Backbone interact. energy: -1.111 local terms energy: -134.931130 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -42.464 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: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -498.486314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.486314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.205760 (E_RNA) where: Base-Base interactions energy: -382.889 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.546 local terms energy: -118.771091 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -605.878130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.878130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100941 (E_RNA) where: Base-Base interactions energy: -438.501 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.041 local terms energy: -167.559257 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -597.478195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.478195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681520 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.007 local terms energy: -161.221971 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -595.002735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.002735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.659266 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.002 local terms energy: -160.189633 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -593.137664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.137664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.746500 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.011 local terms energy: -163.723548 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -52.481 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: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -593.305864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.305864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.606998 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.003 local terms energy: -162.408319 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.984 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -569.213589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.880784 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.000 local terms energy: -153.398506 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -566.410875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.410875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988846 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.009 local terms energy: -143.570486 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -562.612727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.612727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.954790 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.002 local terms energy: -133.984146 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -495.935990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.935990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.275771 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.020 local terms energy: -127.678014 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 3.340 (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: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -492.110717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.110717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.908989 (E_RNA) where: Base-Base interactions energy: -360.108 where: short stacking energy: -129.972 Base-Backbone interact. energy: 0.320 local terms energy: -140.121331 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -608.605243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.605243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.834374 (E_RNA) where: Base-Base interactions energy: -442.476 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.015 local terms energy: -166.343182 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -52.289 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: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -593.696129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.696129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.976751 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.589 local terms energy: -158.622639 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -586.988326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.988326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128666 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.169 local terms energy: -149.604592 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -590.516634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.516634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.709430 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.002 local terms energy: -157.643371 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -583.779293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.779293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548881 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.163 local terms energy: -154.791576 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -577.400128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.400128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915962 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.124 local terms energy: -163.077037 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -570.339873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.339873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510270 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.003 local terms energy: -149.060612 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.544 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -545.635077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.635077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.217834 (E_RNA) where: Base-Base interactions energy: -411.008 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.002 local terms energy: -135.208000 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -46.400 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -492.954169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.954169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.895076 (E_RNA) where: Base-Base interactions energy: -371.768 where: short stacking energy: -139.639 Base-Backbone interact. energy: -0.150 local terms energy: -124.977568 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -478.642864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.642864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.866090 (E_RNA) where: Base-Base interactions energy: -349.348 where: short stacking energy: -123.808 Base-Backbone interact. energy: 0.118 local terms energy: -132.635428 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -36.834 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: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -611.171260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.171260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.255852 (E_RNA) where: Base-Base interactions energy: -444.908 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.220 local terms energy: -166.127080 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -51.036 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -605.335547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.335547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.755136 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.001 local terms energy: -166.862892 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -47.656 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -589.017737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.199603 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.001 local terms energy: -157.126214 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -47.279 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -578.609852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.609852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.946137 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.420 local terms energy: -151.578058 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -588.936339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.936339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.074769 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.279 local terms energy: -158.122158 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -573.137863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.137863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.491602 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.047 local terms energy: -148.985620 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -569.043616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.168034 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.630 local terms energy: -150.017081 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -546.258993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.258993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.922941 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.043 local terms energy: -129.349119 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -492.270091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.270091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.794733 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.338 local terms energy: -131.247874 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 7.525 (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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -454.955135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.955135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.801408 (E_RNA) where: Base-Base interactions energy: -344.293 where: short stacking energy: -128.335 Base-Backbone interact. energy: -0.705 local terms energy: -116.248940 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -610.853036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.853036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.929722 (E_RNA) where: Base-Base interactions energy: -446.343 where: short stacking energy: -174.178 Base-Backbone interact. energy: -0.003 local terms energy: -164.583377 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -603.199642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.422306 (E_RNA) where: Base-Base interactions energy: -441.957 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.125 local terms energy: -161.340053 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -585.008590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488158 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.246 local terms energy: -158.447286 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.233 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: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -581.369286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.369286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.589823 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.003 local terms energy: -151.625115 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -580.756839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.756839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.301449 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.360 local terms energy: -153.744071 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -575.827701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.827701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.323953 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.003 local terms energy: -149.361276 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.109 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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -543.243306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.243306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.449837 (E_RNA) where: Base-Base interactions energy: -410.567 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.007 local terms energy: -132.875524 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -568.162629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.162629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.556500 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.004 local terms energy: -152.316089 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -469.400733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.400733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.687346 (E_RNA) where: Base-Base interactions energy: -357.463 where: short stacking energy: -137.942 Base-Backbone interact. energy: -0.218 local terms energy: -114.006669 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -35.842 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: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -495.342144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.342144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.295623 (E_RNA) where: Base-Base interactions energy: -371.837 where: short stacking energy: -135.484 Base-Backbone interact. energy: -1.001 local terms energy: -124.456818 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -608.896644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.896644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.324472 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.002 local terms energy: -167.502858 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -595.339555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.671846 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.025 local terms energy: -157.425653 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -597.054474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.054474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.464008 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.006 local terms energy: -165.585670 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -587.953729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.953729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510944 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.001 local terms energy: -164.991077 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.768 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: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -584.227792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.508756 (E_RNA) where: Base-Base interactions energy: -443.172 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.001 local terms energy: -141.424174 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -584.635789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.635789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101022 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.002 local terms energy: -159.304152 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -546.342416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.342416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.996579 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.003 local terms energy: -132.979516 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -44.612 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -566.243976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.243976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.648406 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.156 local terms energy: -154.738353 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -482.473592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.473592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.387911 (E_RNA) where: Base-Base interactions energy: -364.280 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.236 local terms energy: -120.872602 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -36.349 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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -489.344889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.344889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.242014 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -136.566 Base-Backbone interact. energy: 3.731 local terms energy: -123.246149 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -38.330 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -603.375893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.535500 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.002 local terms energy: -160.569455 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.834 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -609.896357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.896357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.997990 (E_RNA) where: Base-Base interactions energy: -448.621 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.001 local terms energy: -161.376375 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -52.091 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -584.428779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.428779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.712248 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.000 local terms energy: -152.793713 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -49.759 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -587.346813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383024 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.024 local terms energy: -159.673465 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -50.247 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -579.939526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.393369 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.575 local terms energy: -157.761074 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -576.114357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.114357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.649070 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.001 local terms energy: -152.274406 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -51.120 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: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -564.830128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.173171 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.001 local terms energy: -147.651749 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -545.090553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.090553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.228142 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.004 local terms energy: -131.009788 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -45.874 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: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -505.636317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.636317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.135593 (E_RNA) where: Base-Base interactions energy: -376.698 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.029 local terms energy: -132.150180 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -452.925672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.925672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.674174 (E_RNA) where: Base-Base interactions energy: -331.280 where: short stacking energy: -122.230 Base-Backbone interact. energy: -0.170 local terms energy: -127.224049 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -613.174322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.174322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.479225 (E_RNA) where: Base-Base interactions energy: -449.236 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.001 local terms energy: -164.241784 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -616.993308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.993308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.026915 (E_RNA) where: Base-Base interactions energy: -451.800 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.000 local terms energy: -165.226375 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -52.714 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -590.977313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.223447 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.239 local terms energy: -156.397618 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -50.594 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: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -590.041524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.041524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.263330 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.027 local terms energy: -156.092670 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -582.114358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371412 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -158.838 Base-Backbone interact. energy: 0.161 local terms energy: -158.343791 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -46.870 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -567.389452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511346 (E_RNA) where: Base-Base interactions energy: -424.345 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.004 local terms energy: -143.725649 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -576.237577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.237577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.300628 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.002 local terms energy: -142.500422 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -556.299624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.299624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.464082 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.007 local terms energy: -137.519683 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -509.774789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.774789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.130451 (E_RNA) where: Base-Base interactions energy: -394.475 where: short stacking energy: -141.404 Base-Backbone interact. energy: 7.612 local terms energy: -123.267194 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -479.408364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.408364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.090765 (E_RNA) where: Base-Base interactions energy: -351.449 where: short stacking energy: -131.514 Base-Backbone interact. energy: 2.754 local terms energy: -136.396057 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -611.147882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.147882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.570912 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.001 local terms energy: -170.667200 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.967 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -603.277462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.277462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.443390 (E_RNA) where: Base-Base interactions energy: -438.480 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.122 local terms energy: -164.841104 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -591.585426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.585426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.914369 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.020 local terms energy: -158.074442 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -584.547250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.547250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.704689 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.016 local terms energy: -154.732034 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -576.435346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.614589 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.002 local terms energy: -145.346551 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -582.485833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.485833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.867409 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.003 local terms energy: -149.292662 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -564.888435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.888435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.681123 (E_RNA) where: Base-Base interactions energy: -421.681 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.001 local terms energy: -145.692900 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -556.133678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.382046 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.003 local terms energy: -142.228823 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -485.914492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.914492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.706622 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.629 local terms energy: -111.604704 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -476.860315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.860315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.463755 (E_RNA) where: Base-Base interactions energy: -356.380 where: short stacking energy: -134.517 Base-Backbone interact. energy: -0.254 local terms energy: -126.829510 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 6.603 (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: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -606.233824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.326796 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.018 local terms energy: -169.918884 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -598.706819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.706819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.768045 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.001 local terms energy: -158.087439 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.955 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: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -589.600968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.600968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008690 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.001 local terms energy: -151.951764 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -51.802 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -596.545414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.545414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.114832 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.004 local terms energy: -163.718430 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -52.727 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: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -569.466243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.466243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645569 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.003 local terms energy: -151.573911 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -569.795701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.795701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.947467 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.001 local terms energy: -136.981328 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -557.728201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.728201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.046528 (E_RNA) where: Base-Base interactions energy: -417.702 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.591 local terms energy: -139.753822 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -47.149 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: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -558.325799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.325799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.490866 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.002 local terms energy: -143.270111 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -492.266265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.266265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.864795 (E_RNA) where: Base-Base interactions energy: -365.398 where: short stacking energy: -133.238 Base-Backbone interact. energy: -1.445 local terms energy: -132.021515 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -516.202355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.202355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.735077 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -142.383 Base-Backbone interact. energy: -0.264 local terms energy: -143.483921 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -610.606682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.606682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.650519 (E_RNA) where: Base-Base interactions energy: -446.567 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.013 local terms energy: -164.070198 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.189 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -601.175967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.175967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.393389 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.000 local terms energy: -165.996084 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -587.383601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.383601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608482 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -163.611 Base-Backbone interact. energy: 0.274 local terms energy: -154.643286 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -589.969674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.969674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.102328 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.002 local terms energy: -164.991130 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -52.736 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: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -590.857252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908246 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.008 local terms energy: -158.494420 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.416 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -575.452511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.774794 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.001 local terms energy: -161.012724 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -557.511389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.511389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.177189 (E_RNA) where: Base-Base interactions energy: -415.899 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.020 local terms energy: -142.258559 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -47.409 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: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -547.975103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.975103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672085 (E_RNA) where: Base-Base interactions energy: -404.413 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.674 local terms energy: -143.585737 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -556.066305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.066305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.269147 (E_RNA) where: Base-Base interactions energy: -406.078 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.001 local terms energy: -150.190261 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -474.212450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.212450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.493334 (E_RNA) where: Base-Base interactions energy: -347.744 where: short stacking energy: -131.366 Base-Backbone interact. energy: 2.447 local terms energy: -132.196032 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 3.281 (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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -606.059284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.059284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.363312 (E_RNA) where: Base-Base interactions energy: -445.949 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.001 local terms energy: -160.413511 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -602.623666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.623666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.993079 (E_RNA) where: Base-Base interactions energy: -442.569 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.041 local terms energy: -160.382658 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.584 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -606.715112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.715112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.831787 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.001 local terms energy: -163.355904 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -593.198652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.473397 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.001 local terms energy: -159.267375 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.870 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -585.119354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.119354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.425571 (E_RNA) where: Base-Base interactions energy: -428.759 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.034 local terms energy: -156.633399 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -582.816029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.816029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.112556 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.156 local terms energy: -156.783971 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -50.723 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -583.272606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.272606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494128 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.012 local terms energy: -150.132246 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -552.371689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.371689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.520428 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.239 local terms energy: -140.767132 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -558.718325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.718325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.085314 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.002 local terms energy: -146.300240 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -480.079891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.079891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.179191 (E_RNA) where: Base-Base interactions energy: -365.145 where: short stacking energy: -134.762 Base-Backbone interact. energy: -0.210 local terms energy: -115.824226 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -36.443 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: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -601.295271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.295271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.632194 (E_RNA) where: Base-Base interactions energy: -443.638 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.002 local terms energy: -157.992231 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -605.198974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.423325 (E_RNA) where: Base-Base interactions energy: -446.194 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.043 local terms energy: -159.187041 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -593.453479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.453479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.835899 (E_RNA) where: Base-Base interactions energy: -437.889 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.197 local terms energy: -155.750161 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -586.226893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.665002 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.000 local terms energy: -157.966357 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -583.497479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.497479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519724 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.001 local terms energy: -162.098961 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -577.038904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.134887 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.003 local terms energy: -159.156285 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -564.420632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.420632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863941 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.006 local terms energy: -144.258328 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -537.344125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.344125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.781112 (E_RNA) where: Base-Base interactions energy: -399.505 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.320 local terms energy: -137.955657 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -556.173964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762586 (E_RNA) where: Base-Base interactions energy: -415.374 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.041 local terms energy: -141.347011 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -47.761 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -509.483099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.483099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.494190 (E_RNA) where: Base-Base interactions energy: -365.225 where: short stacking energy: -134.280 Base-Backbone interact. energy: -1.781 local terms energy: -145.488438 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -604.802092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.802092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.861968 (E_RNA) where: Base-Base interactions energy: -450.081 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.002 local terms energy: -154.778810 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -602.279927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.279927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.900695 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.001 local terms energy: -168.914366 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.148 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: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -596.185681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.185681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.291043 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.003 local terms energy: -164.116834 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -578.905228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.905228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.124533 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.003 local terms energy: -158.802589 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -45.929 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -581.263810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.263810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.865138 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.013 local terms energy: -158.056097 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -584.307846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723960 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.211 local terms energy: -157.114341 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.238 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: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -571.494556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.824593 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.000 local terms energy: -140.317485 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -539.831856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.831856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.536696 (E_RNA) where: Base-Base interactions energy: -400.985 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.004 local terms energy: -139.547594 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -44.558 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: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -552.322921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.322921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733778 (E_RNA) where: Base-Base interactions energy: -409.383 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.001 local terms energy: -143.349611 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.140 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: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -490.427286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.427286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.740692 (E_RNA) where: Base-Base interactions energy: -371.551 where: short stacking energy: -132.909 Base-Backbone interact. energy: -0.583 local terms energy: -123.606162 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. 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: -603.319043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.319043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430166 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.001 local terms energy: -163.928413 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -591.889211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.889211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.484536 (E_RNA) where: Base-Base interactions energy: -429.739 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.003 local terms energy: -162.743380 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -49.242 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: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -595.592127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771005 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.000 local terms energy: -157.339537 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -596.375449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.375449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528544 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.170 local terms energy: -163.296358 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.271 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -588.749363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347360 (E_RNA) where: Base-Base interactions energy: -425.723 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.003 local terms energy: -163.621571 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -49.991 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -574.958742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.958742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.124186 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.043 local terms energy: -149.129462 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -567.511301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.511301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.030412 (E_RNA) where: Base-Base interactions energy: -413.988 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.001 local terms energy: -154.042243 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -561.764499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518325 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.164 local terms energy: -144.734134 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -556.987477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.987477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.650170 (E_RNA) where: Base-Base interactions energy: -405.935 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.041 local terms energy: -151.673959 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -47.579 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: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -490.606173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.606173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.460690 (E_RNA) where: Base-Base interactions energy: -370.738 where: short stacking energy: -136.504 Base-Backbone interact. energy: 0.001 local terms energy: -120.723692 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -609.758563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.758563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.929257 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.002 local terms energy: -167.811331 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -51.287 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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -596.033163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.033163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.556242 (E_RNA) where: Base-Base interactions energy: -436.936 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.001 local terms energy: -159.620082 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -47.862 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -595.500154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.500154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.031320 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.042 local terms energy: -166.047974 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.300 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: 237 Temperature: 1.050000 Total energy: -583.017083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.017083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356047 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.012 local terms energy: -159.760047 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -589.244325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.244325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386700 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.001 local terms energy: -159.315917 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -568.038935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.038935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.954229 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.001 local terms energy: -155.114013 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -565.218111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.218111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.415070 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.015 local terms energy: -149.840334 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -563.773343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.773343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.392606 (E_RNA) where: Base-Base interactions energy: -418.096 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.005 local terms energy: -146.291351 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -48.284 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: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -551.380802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.380802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.910700 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.003 local terms energy: -138.616130 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -451.575395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.575395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.594847 (E_RNA) where: Base-Base interactions energy: -342.530 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.067 local terms energy: -110.997945 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -33.206 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -608.519636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.519636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.896903 (E_RNA) where: Base-Base interactions energy: -449.894 where: short stacking energy: -173.341 Base-Backbone interact. energy: -0.239 local terms energy: -159.195338 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -606.011529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.011529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.317839 (E_RNA) where: Base-Base interactions energy: -443.054 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.044 local terms energy: -163.220746 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.486 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: 238 Temperature: 1.000000 Total energy: -595.023004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.023004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.384400 (E_RNA) where: Base-Base interactions energy: -436.598 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.000 local terms energy: -158.786280 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -581.869352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.169636 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.004 local terms energy: -160.410342 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -574.078226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.078226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.440441 (E_RNA) where: Base-Base interactions energy: -422.002 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.004 local terms energy: -152.434003 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -578.247160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767389 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.004 local terms energy: -149.420170 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -569.540910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.540910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.542855 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.285 local terms energy: -152.657790 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -570.890808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.890808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.264606 (E_RNA) where: Base-Base interactions energy: -422.313 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.001 local terms energy: -148.950750 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -556.896920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.896920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.106497 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.002 local terms energy: -146.657456 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -456.560209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.560209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.340661 (E_RNA) where: Base-Base interactions energy: -333.387 where: short stacking energy: -122.107 Base-Backbone interact. energy: -0.072 local terms energy: -127.882045 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 4.780 (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: 239 Temperature: 0.900000 Total energy: -607.930680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.930680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.035007 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.002 local terms energy: -168.458049 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -603.806618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033466 (E_RNA) where: Base-Base interactions energy: -443.609 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.610 local terms energy: -159.814063 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -592.200021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.200021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.422121 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.002 local terms energy: -152.440097 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -589.533022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.533022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.791262 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.011 local terms energy: -154.408885 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.740 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -582.882462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.882462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.065053 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.001 local terms energy: -154.944492 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -48.253 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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -576.594337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.594337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.865814 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -160.482 Base-Backbone interact. energy: -0.001 local terms energy: -160.510287 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -562.225062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.225062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.726941 (E_RNA) where: Base-Base interactions energy: -416.899 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.007 local terms energy: -145.903035 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -561.488154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.488154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.028078 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.015 local terms energy: -148.939757 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -558.997754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.997754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.263586 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.003 local terms energy: -142.799482 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -47.716 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: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -453.644798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.644798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.029385 (E_RNA) where: Base-Base interactions energy: -339.253 where: short stacking energy: -129.802 Base-Backbone interact. energy: 0.924 local terms energy: -117.700535 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -36.598 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: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -608.727830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.727830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.988432 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.173 local terms energy: -170.041927 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.832 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: 240 Temperature: 0.950000 Total energy: -601.755072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.755072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986791 (E_RNA) where: Base-Base interactions energy: -440.630 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.083 local terms energy: -161.659097 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -585.743806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.743806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216024 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.000 local terms energy: -157.718122 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -585.180397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.180397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.037563 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.044 local terms energy: -155.570406 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.200 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -579.707953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.707953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252765 (E_RNA) where: Base-Base interactions energy: -432.164 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.217 local terms energy: -147.872068 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -574.361383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.361383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.820740 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.291 local terms energy: -154.908837 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -576.772968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.999757 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.012 local terms energy: -150.576689 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -566.092960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.092960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291938 (E_RNA) where: Base-Base interactions energy: -417.926 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.006 local terms energy: -148.360065 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -560.787994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.787994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.230570 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.003 local terms energy: -142.272033 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -459.979155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.979155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.519585 (E_RNA) where: Base-Base interactions energy: -355.755 where: short stacking energy: -133.646 Base-Backbone interact. energy: -0.758 local terms energy: -108.006179 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -608.926311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.926311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.132349 (E_RNA) where: Base-Base interactions energy: -448.358 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.000 local terms energy: -160.774207 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -606.984601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.984601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.264000 (E_RNA) where: Base-Base interactions energy: -446.618 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.002 local terms energy: -160.644635 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -586.664085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.710042 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.000 local terms energy: -145.948833 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -589.328484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.328484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.494059 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.001 local terms energy: -148.714618 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.073 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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -580.385619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.385619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.617347 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.000 local terms energy: -151.808001 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -579.752162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.752162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446177 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.241 local terms energy: -156.489571 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.694 (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: 241 Temperature: 1.200000 Total energy: -569.469410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.469410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.953693 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.009 local terms energy: -155.632898 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -562.958998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.958998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.452640 (E_RNA) where: Base-Base interactions energy: -421.640 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.001 local terms energy: -141.812238 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -561.869380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.444388 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.001 local terms energy: -145.086765 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -466.815940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.815940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.431727 (E_RNA) where: Base-Base interactions energy: -348.558 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.720 local terms energy: -120.153345 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -605.910605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.910605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.067300 (E_RNA) where: Base-Base interactions energy: -448.623 where: short stacking energy: -173.384 Base-Backbone interact. energy: -0.280 local terms energy: -157.164731 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -604.990978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.990978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.135754 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.003 local terms energy: -164.536112 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -52.856 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -587.540252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.540252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.663086 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.004 local terms energy: -153.452449 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -583.472392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.472392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.915436 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.632 local terms energy: -151.741017 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -585.714771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.714771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.992202 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.575 local terms energy: -152.075532 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -576.386203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.386203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.492722 (E_RNA) where: Base-Base interactions energy: -425.652 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.200 local terms energy: -151.750125 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -570.874209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.874209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.118745 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.002 local terms energy: -145.508426 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -566.901316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.901316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.236321 (E_RNA) where: Base-Base interactions energy: -412.710 where: short stacking energy: -161.834 Base-Backbone interact. energy: 0.141 local terms energy: -154.667487 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -559.628941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.628941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.747634 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.003 local terms energy: -141.643162 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -489.283458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.283458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.904865 (E_RNA) where: Base-Base interactions energy: -366.641 where: short stacking energy: -132.086 Base-Backbone interact. energy: 0.031 local terms energy: -128.295401 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -605.820879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.820879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.057378 (E_RNA) where: Base-Base interactions energy: -447.372 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.238 local terms energy: -158.446858 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -603.212257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.212257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.306438 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.176 local terms energy: -159.547803 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -51.812 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: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -585.700018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946094 (E_RNA) where: Base-Base interactions energy: -421.585 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.245 local terms energy: -164.116247 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -47.206 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -597.429478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.795586 (E_RNA) where: Base-Base interactions energy: -433.138 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.001 local terms energy: -164.656146 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -571.586408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.586408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794439 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.000 local terms energy: -142.625329 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -45.421 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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -570.496436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.496436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.758589 (E_RNA) where: Base-Base interactions energy: -421.009 where: short stacking energy: -157.702 Base-Backbone interact. energy: 0.259 local terms energy: -150.008463 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -47.730 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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -586.507766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.507766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.940160 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.672 local terms energy: -156.289994 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -52.738 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: 243 Temperature: 1.250000 Total energy: -568.465205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.880785 (E_RNA) where: Base-Base interactions energy: -422.625 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.291 local terms energy: -145.964319 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.343 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: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -552.598493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.598493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.144745 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.632 local terms energy: -148.757031 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -486.160972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.160972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.945919 (E_RNA) where: Base-Base interactions energy: -368.688 where: short stacking energy: -136.217 Base-Backbone interact. energy: 5.515 local terms energy: -125.772633 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -611.155063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.155063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.262919 (E_RNA) where: Base-Base interactions energy: -450.834 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.000 local terms energy: -160.428342 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -52.319 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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -597.252686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.252686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.574891 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.001 local terms energy: -161.746239 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -598.042848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.042848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.213500 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.002 local terms energy: -169.316051 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -579.351188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.351188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848783 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.609 local terms energy: -141.450380 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -586.783896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.783896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.183734 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.006 local terms energy: -152.234579 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -577.997845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207142 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.001 local terms energy: -146.013461 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -573.209220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.209220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.569026 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.003 local terms energy: -148.140405 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -561.103377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.103377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.766052 (E_RNA) where: Base-Base interactions energy: -405.981 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.875 local terms energy: -154.910418 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -50.736 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -563.752860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.247529 (E_RNA) where: Base-Base interactions energy: -405.867 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.015 local terms energy: -159.391383 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -507.776656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.776656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.476325 (E_RNA) where: Base-Base interactions energy: -377.812 where: short stacking energy: -141.793 Base-Backbone interact. energy: 1.652 local terms energy: -136.316401 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -615.236115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.236115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.364996 (E_RNA) where: Base-Base interactions energy: -443.376 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.046 local terms energy: -171.942768 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.437 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -602.610667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.610667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.809488 (E_RNA) where: Base-Base interactions energy: -434.490 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.001 local terms energy: -168.318811 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -48.535 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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -590.791942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.791942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923471 (E_RNA) where: Base-Base interactions energy: -434.919 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.000 local terms energy: -156.497618 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -597.615854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.615854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.916642 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.029 local terms energy: -166.204665 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -51.075 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: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -579.983314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.983314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369618 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.003 local terms energy: -153.064372 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.935 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: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -579.977073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.148052 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.000 local terms energy: -152.985574 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.975 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: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -557.104817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.104817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.423580 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.004 local terms energy: -141.347531 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -559.851401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.851401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.359856 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.009 local terms energy: -149.974526 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -46.723 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -556.730905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.730905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.153462 (E_RNA) where: Base-Base interactions energy: -408.143 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.136 local terms energy: -148.874250 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -492.738226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.738226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.841124 (E_RNA) where: Base-Base interactions energy: -370.099 where: short stacking energy: -142.213 Base-Backbone interact. energy: 1.942 local terms energy: -128.683921 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -42.404 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -607.457836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.809761 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.343 local terms energy: -167.343062 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.774 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -609.875708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.875708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.008298 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.000 local terms energy: -173.607269 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -596.455254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.455254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.609907 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.171 local terms energy: -159.965214 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -581.488784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.726938 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.007 local terms energy: -154.505316 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -584.256513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.256513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578902 (E_RNA) where: Base-Base interactions energy: -442.455 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.001 local terms energy: -142.123090 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -568.476357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.476357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651484 (E_RNA) where: Base-Base interactions energy: -416.193 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.001 local terms energy: -152.457034 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -47.489 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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -565.906932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.906932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.110323 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.016 local terms energy: -141.163498 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -48.424 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: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -565.691227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268245 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.170 local terms energy: -149.965165 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -47.088 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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -547.594839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.594839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.502468 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.007 local terms energy: -136.383435 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -483.669669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.652060 (E_RNA) where: Base-Base interactions energy: -369.986 where: short stacking energy: -141.594 Base-Backbone interact. energy: 2.155 local terms energy: -123.820578 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 7.982 (S_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: -613.203816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.203816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.496043 (E_RNA) where: Base-Base interactions energy: -454.055 where: short stacking energy: -176.409 Base-Backbone interact. energy: -0.620 local terms energy: -158.820802 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -606.224974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.224974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693009 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.043 local terms energy: -163.716843 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -601.514454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802695 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.042 local terms energy: -160.728950 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -579.169711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.169711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.304790 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.001 local terms energy: -140.535404 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.031 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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -574.044236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.044236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.532492 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.004 local terms energy: -149.696859 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -572.567146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.567146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673673 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.068 local terms energy: -146.858698 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -47.823 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: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -585.964922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.964922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.463215 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.003 local terms energy: -164.578937 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -563.157160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.157160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.819259 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.128 local terms energy: -140.228615 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -556.199662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.199662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.069021 (E_RNA) where: Base-Base interactions energy: -405.242 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.157 local terms energy: -151.669517 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -47.693 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: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -475.898134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.898134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.933567 (E_RNA) where: Base-Base interactions energy: -362.815 where: short stacking energy: -132.951 Base-Backbone interact. energy: -1.133 local terms energy: -112.984689 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -608.159563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.159563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.358565 (E_RNA) where: Base-Base interactions energy: -443.291 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.001 local terms energy: -165.066654 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -51.853 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: 248 Temperature: 0.950000 Total energy: -604.086440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.086440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.298078 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.001 local terms energy: -160.060646 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -595.124180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.124180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.231951 (E_RNA) where: Base-Base interactions energy: -444.612 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.002 local terms energy: -150.618061 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -51.243 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: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -598.689295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.689295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220806 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.412 local terms energy: -160.660441 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -52.136 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: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -585.740519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.740519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507098 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.009 local terms energy: -161.654512 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -563.076074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.076074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.174480 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.261 local terms energy: -134.082950 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -580.503685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.503685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.627197 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.001 local terms energy: -151.855892 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -563.478245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.478245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.767542 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.020 local terms energy: -155.761842 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.544 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: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -498.290271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.290271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.560879 (E_RNA) where: Base-Base interactions energy: -375.319 where: short stacking energy: -141.541 Base-Backbone interact. energy: 0.617 local terms energy: -124.858624 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -554.813200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.813200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.913155 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.002 local terms energy: -141.558100 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -612.557767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.557767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.769525 (E_RNA) where: Base-Base interactions energy: -445.387 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.001 local terms energy: -167.381772 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -597.489218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819150 (E_RNA) where: Base-Base interactions energy: -434.658 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.001 local terms energy: -163.160421 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -589.739978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.739978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031336 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.001 local terms energy: -153.388123 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.225 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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -585.292325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.292325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.645535 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.009 local terms energy: -154.885432 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.135 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: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -590.023274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.023274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323128 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.165 local terms energy: -154.531748 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.697 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -572.779838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.779838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911435 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.042 local terms energy: -148.489466 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -562.449442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.618457 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.004 local terms energy: -148.960964 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -569.277628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.277628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627331 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.183 local terms energy: -150.259466 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -489.218296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.218296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.820236 (E_RNA) where: Base-Base interactions energy: -354.547 where: short stacking energy: -131.250 Base-Backbone interact. energy: -1.531 local terms energy: -135.741663 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -558.145023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.322704 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.002 local terms energy: -132.214680 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -617.850586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.850586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.869872 (E_RNA) where: Base-Base interactions energy: -444.212 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.015 local terms energy: -173.643028 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -51.480 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: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -606.718380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.718380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.789276 (E_RNA) where: Base-Base interactions energy: -444.731 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.001 local terms energy: -162.057851 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -594.257849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.678169 (E_RNA) where: Base-Base interactions energy: -440.705 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.002 local terms energy: -153.970796 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -579.668895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.668895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.097941 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.799 local terms energy: -146.212812 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -583.110855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.427379 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.044 local terms energy: -156.653044 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.388 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: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -576.129256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.129256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.612937 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.001 local terms energy: -147.210981 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -572.047769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.663616 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.005 local terms energy: -152.978236 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -562.548451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.919763 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.002 local terms energy: -141.298143 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -574.074274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.375650 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.010 local terms energy: -160.353268 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -47.931 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -486.684957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.684957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.657362 (E_RNA) where: Base-Base interactions energy: -371.078 where: short stacking energy: -138.214 Base-Backbone interact. energy: 3.159 local terms energy: -123.739183 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 4.972 (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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -610.042137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.042137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.197757 (E_RNA) where: Base-Base interactions energy: -444.301 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.003 local terms energy: -165.893714 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -598.469374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.469374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.720756 (E_RNA) where: Base-Base interactions energy: -430.294 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.001 local terms energy: -168.425458 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -52.620 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: 251 Temperature: 1.000000 Total energy: -597.169431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.169431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.213395 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.124 local terms energy: -162.834215 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -51.921 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: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -595.596889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.596889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.902631 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.279 local terms energy: -158.043289 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.699 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -579.825308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.825308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366457 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -175.332 Base-Backbone interact. energy: -0.001 local terms energy: -142.097797 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -589.349225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.512607 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.001 local terms energy: -159.733004 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -53.047 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: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -576.147375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.147375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.435154 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.001 local terms energy: -149.302811 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.715 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -565.295225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.295225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.545542 (E_RNA) where: Base-Base interactions energy: -417.700 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.002 local terms energy: -147.842885 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -50.631 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -544.995042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.995042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.117909 (E_RNA) where: Base-Base interactions energy: -409.328 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.006 local terms energy: -135.783800 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -490.781852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.781852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.926856 (E_RNA) where: Base-Base interactions energy: -370.693 where: short stacking energy: -137.825 Base-Backbone interact. energy: 1.216 local terms energy: -126.449593 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -606.255662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.255662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.448170 (E_RNA) where: Base-Base interactions energy: -446.010 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.006 local terms energy: -160.431915 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -605.666683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.666683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895461 (E_RNA) where: Base-Base interactions energy: -443.171 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.002 local terms energy: -162.722493 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -607.804302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.804302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.905103 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.122 local terms energy: -165.302464 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -594.793070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.793070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.400323 (E_RNA) where: Base-Base interactions energy: -435.320 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.279 local terms energy: -159.801786 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.319 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: 252 Temperature: 1.100000 Total energy: -582.226358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.226358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574756 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.000 local terms energy: -159.557722 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -574.690380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.690380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.971701 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.123 local terms energy: -152.202428 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -573.177080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.177080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831895 (E_RNA) where: Base-Base interactions energy: -420.610 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.000 local terms energy: -153.221657 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -556.291517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.291517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.606399 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.007 local terms energy: -140.211897 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -45.260 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -550.188914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.188914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.663766 (E_RNA) where: Base-Base interactions energy: -416.796 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.008 local terms energy: -133.860363 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -485.895408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.895408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586030 (E_RNA) where: Base-Base interactions energy: -363.710 where: short stacking energy: -135.026 Base-Backbone interact. energy: 0.529 local terms energy: -127.404768 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 4.691 (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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -609.259547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.259547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.314208 (E_RNA) where: Base-Base interactions energy: -449.318 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.000 local terms energy: -159.995757 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -602.154760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.154760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.009090 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.000 local terms energy: -160.858043 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -595.979241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.979241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.468965 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.001 local terms energy: -168.416670 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -586.971957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.971957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.251682 (E_RNA) where: Base-Base interactions energy: -432.203 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.123 local terms energy: -154.926509 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -48.304 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -570.247340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.247340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.772046 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.003 local terms energy: -148.885942 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -48.025 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -579.805853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.805853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513547 (E_RNA) where: Base-Base interactions energy: -425.590 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.001 local terms energy: -154.923101 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -577.946691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.946691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112866 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.045 local terms energy: -157.523953 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -564.178568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.408435 (E_RNA) where: Base-Base interactions energy: -413.360 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.003 local terms energy: -154.486205 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -555.702892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.702892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.219462 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.004 local terms energy: -133.931237 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -47.644 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -479.649150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.649150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.070446 (E_RNA) where: Base-Base interactions energy: -359.568 where: short stacking energy: -136.815 Base-Backbone interact. energy: -0.996 local terms energy: -120.506025 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -613.238315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.238315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.566361 (E_RNA) where: Base-Base interactions energy: -445.136 where: short stacking energy: -176.233 Base-Backbone interact. energy: -0.001 local terms energy: -168.430197 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.497 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: 254 Temperature: 0.950000 Total energy: -609.216893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.216893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.433213 (E_RNA) where: Base-Base interactions energy: -443.375 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.156 local terms energy: -165.902417 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -49.138 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -601.923355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.923355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.098963 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.240 local terms energy: -163.826202 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -592.602768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.919092 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.001 local terms energy: -160.396210 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.181 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: 254 Temperature: 1.100000 Total energy: -584.943335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.943335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.464500 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.002 local terms energy: -154.163579 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -51.095 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: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -576.928262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.928262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.040406 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.004 local terms energy: -154.760612 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -560.789327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.789327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492675 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -168.855 Base-Backbone interact. energy: 1.076 local terms energy: -145.266106 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -553.903567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.903567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.118612 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.212 local terms energy: -139.584111 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -571.561390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.561390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.998332 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.005 local terms energy: -145.656538 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -49.522 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: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -458.769064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.769064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.591607 (E_RNA) where: Base-Base interactions energy: -343.229 where: short stacking energy: -120.858 Base-Backbone interact. energy: -1.261 local terms energy: -120.355566 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -609.839113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.839113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.172039 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.042 local terms energy: -170.731760 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -52.115 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: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -602.908484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.908484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.996510 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -167.626 Base-Backbone interact. energy: 0.043 local terms energy: -166.999602 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -591.365393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.365393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824545 (E_RNA) where: Base-Base interactions energy: -437.807 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.002 local terms energy: -154.015339 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.089 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: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -585.365656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.365656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.719401 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.022 local terms energy: -154.663743 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -576.043768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416096 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.123 local terms energy: -154.950737 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -573.167287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.167287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.433563 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.002 local terms energy: -137.168102 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -569.757017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.757017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.974562 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.002 local terms energy: -142.252254 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -553.046318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.326084 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.005 local terms energy: -145.782022 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -560.510179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.705498 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.577 local terms energy: -150.052976 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -476.468449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.468449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.885092 (E_RNA) where: Base-Base interactions energy: -374.160 where: short stacking energy: -142.999 Base-Backbone interact. energy: 1.143 local terms energy: -108.968668 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -602.735558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.735558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.158546 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -174.140 Base-Backbone interact. energy: -0.002 local terms energy: -161.470741 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -51.327 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: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -596.027725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.027725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555959 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.003 local terms energy: -154.471420 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -599.786754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.786754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.022484 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.756 local terms energy: -157.930056 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -49.029 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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -590.414495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.414495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.879943 (E_RNA) where: Base-Base interactions energy: -429.914 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.001 local terms energy: -160.965793 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -585.923695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.923695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255752 (E_RNA) where: Base-Base interactions energy: -429.642 where: short stacking energy: -164.494 Base-Backbone interact. energy: 0.529 local terms energy: -157.143715 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -573.955979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689218 (E_RNA) where: Base-Base interactions energy: -422.993 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -151.695389 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -47.786 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -565.598152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902327 (E_RNA) where: Base-Base interactions energy: -415.873 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.004 local terms energy: -150.025451 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -51.768 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -555.963999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.380755 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.002 local terms energy: -146.256167 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.931 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -551.146728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.146728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.067370 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.004 local terms energy: -140.832449 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -482.578927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.578927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.052835 (E_RNA) where: Base-Base interactions energy: -362.817 where: short stacking energy: -134.015 Base-Backbone interact. energy: -1.011 local terms energy: -129.210863 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -622.752372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.752372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.042984 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.002 local terms energy: -179.793880 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -589.282611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.468758 (E_RNA) where: Base-Base interactions energy: -431.016 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.212 local terms energy: -158.945098 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -592.691399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.799529 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.009 local terms energy: -158.029833 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -50.702 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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -584.808115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.808115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.216124 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.004 local terms energy: -150.990812 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -592.792762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.792762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.004229 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.289 local terms energy: -163.195244 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -582.841159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.841159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.430618 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.009 local terms energy: -150.266881 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -46.467 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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -568.579504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.579504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.839203 (E_RNA) where: Base-Base interactions energy: -417.967 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.714 local terms energy: -150.158121 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.930 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -576.300003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.300003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.407550 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.242 local terms energy: -144.826438 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.128 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -558.993318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.993318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.365932 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.001 local terms energy: -139.396587 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -471.203236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.203236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.608520 (E_RNA) where: Base-Base interactions energy: -351.071 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.908 local terms energy: -126.789271 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -612.241579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.241579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.472227 (E_RNA) where: Base-Base interactions energy: -445.639 where: short stacking energy: -174.683 Base-Backbone interact. energy: -0.006 local terms energy: -166.827690 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -595.423521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.423521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.588721 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.002 local terms energy: -157.258492 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -597.089874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.089874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.243661 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.279 local terms energy: -156.581000 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.702 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -588.950380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.950380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.060367 (E_RNA) where: Base-Base interactions energy: -437.778 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.001 local terms energy: -151.281056 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -585.353646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.353646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.741548 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.006 local terms energy: -160.862356 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -50.338 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: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -571.084393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.084393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.462930 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.012 local terms energy: -149.886156 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -49.362 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: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -569.317053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.317053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.359773 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.041 local terms energy: -145.734441 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -564.322231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.322231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.473499 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.437 local terms energy: -141.134471 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -48.617 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -561.172345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.172345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.392623 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.012 local terms energy: -141.853554 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -443.770189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.770189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.750496 (E_RNA) where: Base-Base interactions energy: -330.094 where: short stacking energy: -123.508 Base-Backbone interact. energy: -1.042 local terms energy: -123.237248 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -610.414389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.414389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.889881 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.122 local terms energy: -171.727069 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -50.252 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -601.321697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.321697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.386796 (E_RNA) where: Base-Base interactions energy: -444.086 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.001 local terms energy: -157.353699 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -596.702064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.702064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.844194 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.002 local terms energy: -162.051535 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -586.691337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.691337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999861 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.002 local terms energy: -157.421618 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -579.955271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.943549 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.001 local terms energy: -153.037758 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -582.638913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.638913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785011 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.001 local terms energy: -155.369705 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -595.811063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.811063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.933561 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.001 local terms energy: -163.081159 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -51.363 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: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -564.024716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.208783 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.240 local terms energy: -132.819749 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -554.760549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.760549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052291 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.042 local terms energy: -143.757155 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -477.774453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.774453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.119044 (E_RNA) where: Base-Base interactions energy: -364.405 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.419 local terms energy: -120.453811 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -604.437969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.437969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616805 (E_RNA) where: Base-Base interactions energy: -447.891 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.000 local terms energy: -157.609545 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -604.695882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.695882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203195 (E_RNA) where: Base-Base interactions energy: -442.923 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.004 local terms energy: -162.275927 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -590.299609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.299609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.621562 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.298 local terms energy: -161.916138 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -588.089637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.396110 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.001 local terms energy: -150.554261 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -589.343807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.343807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.713562 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.001 local terms energy: -156.148488 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -575.474247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.474247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829086 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.001 local terms energy: -164.650359 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -582.020944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.020944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.792938 (E_RNA) where: Base-Base interactions energy: -420.189 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.632 local terms energy: -161.972483 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -571.291303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.812257 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.018 local terms energy: -151.549878 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -49.100 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -560.821861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.821861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.100620 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.156 local terms energy: -147.338679 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -48.250 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: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -486.273569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.273569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.032737 (E_RNA) where: Base-Base interactions energy: -353.022 where: short stacking energy: -134.365 Base-Backbone interact. energy: 1.201 local terms energy: -143.811347 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -603.196338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.196338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.302410 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.122 local terms energy: -157.771978 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -601.651171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770138 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.282 local terms energy: -164.097209 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -595.544753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.544753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.797064 (E_RNA) where: Base-Base interactions energy: -435.088 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.022 local terms energy: -160.686885 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -591.911713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.708737 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.007 local terms energy: -156.637184 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -583.618060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.618060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021710 (E_RNA) where: Base-Base interactions energy: -437.000 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.007 local terms energy: -147.014837 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -579.620085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.620085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949923 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.068 local terms energy: -144.233858 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -569.073664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.226816 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.701 local terms energy: -147.671337 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -557.607550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.607550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.881560 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.001 local terms energy: -143.953704 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -553.619777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.619777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904501 (E_RNA) where: Base-Base interactions energy: -411.642 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.003 local terms energy: -142.565959 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -485.249111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.249111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.510508 (E_RNA) where: Base-Base interactions energy: -369.048 where: short stacking energy: -134.128 Base-Backbone interact. energy: 1.405 local terms energy: -118.155650 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -605.911307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.911307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.183382 (E_RNA) where: Base-Base interactions energy: -447.254 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.001 local terms energy: -158.928416 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -48.466 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: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -597.707317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.707317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.923601 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.000 local terms energy: -160.811664 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -602.523727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.523727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686410 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.001 local terms energy: -164.009578 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -586.818475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.315566 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.157 local terms energy: -154.477898 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -581.854716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.342144 (E_RNA) where: Base-Base interactions energy: -428.033 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.012 local terms energy: -154.297736 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -586.876677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.876677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.190289 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.005 local terms energy: -155.842050 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -571.388838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.388838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.608682 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.447 local terms energy: -143.701166 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -50.532 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: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -559.167047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.167047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.713218 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.002 local terms energy: -147.564724 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -48.746 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -560.481858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.481858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846386 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.001 local terms energy: -138.171234 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -467.785867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.785867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.154242 (E_RNA) where: Base-Base interactions energy: -350.862 where: short stacking energy: -130.547 Base-Backbone interact. energy: -0.908 local terms energy: -118.513995 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -601.377318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.377318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.990776 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.004 local terms energy: -166.955317 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -604.771303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.771303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.087782 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.000 local terms energy: -165.867512 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.222 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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -593.431127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.526600 (E_RNA) where: Base-Base interactions energy: -442.909 where: short stacking energy: -174.444 Base-Backbone interact. energy: -0.000 local terms energy: -150.617270 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -589.993978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.993978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.272255 (E_RNA) where: Base-Base interactions energy: -431.823 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.022 local terms energy: -158.427123 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -574.371300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.371300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689160 (E_RNA) where: Base-Base interactions energy: -413.409 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.331 local terms energy: -160.949775 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -45.958 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: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -579.518891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.518891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859776 (E_RNA) where: Base-Base interactions energy: -426.142 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.000 local terms energy: -153.717198 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -580.624548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.820233 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.006 local terms energy: -152.531643 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -553.301775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.301775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.510261 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.005 local terms energy: -139.715192 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -541.155480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.155480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.408030 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.017 local terms energy: -127.572916 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -47.007 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -491.267002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.267002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.928182 (E_RNA) where: Base-Base interactions energy: -377.713 where: short stacking energy: -144.803 Base-Backbone interact. energy: -0.890 local terms energy: -116.889282 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -610.576146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.576146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.914588 (E_RNA) where: Base-Base interactions energy: -453.643 where: short stacking energy: -175.638 Base-Backbone interact. energy: -0.000 local terms energy: -158.613506 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -597.868196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.868196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.969167 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.000 local terms energy: -165.584829 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -598.286635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.286635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.395965 (E_RNA) where: Base-Base interactions energy: -443.162 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.001 local terms energy: -155.232649 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -49.851 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -586.941711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.941711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074232 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.280 local terms energy: -152.296428 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -590.173945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.173945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322179 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.005 local terms energy: -155.417114 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -587.714916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.714916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.879218 (E_RNA) where: Base-Base interactions energy: -437.342 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.003 local terms energy: -150.534026 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.086 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -576.441776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.911486 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.164 local terms energy: -159.655568 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -573.636075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.636075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.547623 (E_RNA) where: Base-Base interactions energy: -420.865 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.001 local terms energy: -153.681806 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.441 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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -537.545624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.545624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.284693 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.048 local terms energy: -126.204430 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -474.294350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.294350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.217556 (E_RNA) where: Base-Base interactions energy: -358.613 where: short stacking energy: -128.345 Base-Backbone interact. energy: 0.136 local terms energy: -119.740327 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 3.923 (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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -617.850500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.850500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.193769 (E_RNA) where: Base-Base interactions energy: -449.811 where: short stacking energy: -174.159 Base-Backbone interact. energy: -0.122 local terms energy: -169.018059 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -605.337934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.337934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.787291 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.008 local terms energy: -170.789683 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -48.864 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -598.621320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.621320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193143 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.001 local terms energy: -162.856896 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -49.370 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: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -594.846797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.846797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.118270 (E_RNA) where: Base-Base interactions energy: -439.724 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.001 local terms energy: -155.393288 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -52.131 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -578.648771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.648771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.998982 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.001 local terms energy: -154.973093 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -572.679717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.679717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.913574 (E_RNA) where: Base-Base interactions energy: -424.040 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.000 local terms energy: -148.873467 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -48.717 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -572.867626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.867626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410805 (E_RNA) where: Base-Base interactions energy: -428.672 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.001 local terms energy: -144.738431 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -553.033459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.033459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519147 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.004 local terms energy: -144.394491 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -555.202549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.693209 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.024 local terms energy: -141.438466 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -48.952 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: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -487.633115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.633115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.370541 (E_RNA) where: Base-Base interactions energy: -371.746 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.673 local terms energy: -116.642430 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -611.872593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.872593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.932486 (E_RNA) where: Base-Base interactions energy: -443.629 where: short stacking energy: -176.992 Base-Backbone interact. energy: -0.184 local terms energy: -168.120086 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -601.635354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.635354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.022093 (E_RNA) where: Base-Base interactions energy: -437.803 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.001 local terms energy: -164.217217 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.334 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -591.010770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.157018 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.131 local terms energy: -163.461120 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -592.746483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201352 (E_RNA) where: Base-Base interactions energy: -428.691 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.002 local terms energy: -164.508626 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.264 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -582.535666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.535666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.695092 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.046 local terms energy: -158.905776 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.816 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: 266 Temperature: 1.150000 Total energy: -575.138212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.402252 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.042 local terms energy: -154.116798 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -578.427912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.427912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.908394 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.000 local terms energy: -156.744275 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -551.939363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.939363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.060831 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.005 local terms energy: -126.563222 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -555.629470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.924805 (E_RNA) where: Base-Base interactions energy: -411.779 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.001 local terms energy: -144.144849 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -483.898322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.898322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.194479 (E_RNA) where: Base-Base interactions energy: -370.320 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.644 local terms energy: -115.041804 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -606.171855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.171855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.171855 (E_RNA) where: Base-Base interactions energy: -438.615 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.001 local terms energy: -167.555901 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -601.106289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.106289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.217334 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.000 local terms energy: -164.695626 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -589.695215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041251 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.003 local terms energy: -149.504524 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.142 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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -588.245332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.678073 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.001 local terms energy: -153.375100 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -590.822818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.822818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.893257 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.000 local terms energy: -161.618456 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -585.596245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.596245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.013891 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.335 local terms energy: -157.229754 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -574.230261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.230261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.627055 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.001 local terms energy: -149.459570 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -566.233862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.233862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.607910 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.001 local terms energy: -154.542242 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -552.789922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.789922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.049161 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.307 local terms energy: -137.695551 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -473.567575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.567575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.384450 (E_RNA) where: Base-Base interactions energy: -347.727 where: short stacking energy: -124.294 Base-Backbone interact. energy: -0.284 local terms energy: -126.570752 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -607.945572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.945572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.598221 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.007 local terms energy: -170.821952 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.806 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: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -605.706008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.706008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.996297 (E_RNA) where: Base-Base interactions energy: -441.478 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.008 local terms energy: -164.510683 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -52.107 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: 268 Temperature: 1.000000 Total energy: -597.228618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.228618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.359834 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.002 local terms energy: -160.857364 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.131 (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: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -585.635856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114530 (E_RNA) where: Base-Base interactions energy: -424.680 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.299 local terms energy: -161.136351 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -585.843349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.843349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288545 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.284 local terms energy: -155.399445 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -51.161 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: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -580.323722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.323722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.602283 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.003 local terms energy: -159.544236 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -571.818407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.298833 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.003 local terms energy: -150.265391 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -566.469041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.469041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.744971 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.002 local terms energy: -149.705226 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -552.058932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.058932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.564013 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.244 local terms energy: -138.216405 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -456.863100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.863100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.660482 (E_RNA) where: Base-Base interactions energy: -342.584 where: short stacking energy: -133.729 Base-Backbone interact. energy: 1.972 local terms energy: -121.048327 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 4.797 (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: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -605.838791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.838791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.123575 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.012 local terms energy: -164.177560 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -50.272 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: 269 Temperature: 0.950000 Total energy: -611.535293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.535293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.720765 (E_RNA) where: Base-Base interactions energy: -440.171 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.015 local terms energy: -171.534685 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -596.576149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.576149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.707675 (E_RNA) where: Base-Base interactions energy: -434.936 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.019 local terms energy: -161.752959 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -595.773791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.773791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929040 (E_RNA) where: Base-Base interactions energy: -434.259 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.001 local terms energy: -161.668967 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -588.244727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.244727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.348204 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.002 local terms energy: -159.451694 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -578.872937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.872937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.964728 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.163 local terms energy: -149.972552 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -576.805955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.805955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.213374 (E_RNA) where: Base-Base interactions energy: -428.154 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.010 local terms energy: -149.049403 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -561.804334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.804334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.578217 (E_RNA) where: Base-Base interactions energy: -420.660 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.590 local terms energy: -141.327959 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -45.855 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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -569.018663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.018663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.820522 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.005 local terms energy: -158.417635 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.859 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: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -463.898858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.898858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.811089 (E_RNA) where: Base-Base interactions energy: -344.123 where: short stacking energy: -129.588 Base-Backbone interact. energy: 1.297 local terms energy: -124.985353 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -606.438890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.579666 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.003 local terms energy: -168.910941 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.377 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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -597.753617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.753617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.889222 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.001 local terms energy: -157.639608 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -598.265899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.366782 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.005 local terms energy: -163.547543 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -589.613790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.613790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.708991 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.012 local terms energy: -157.415790 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -567.551296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.551296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846232 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.003 local terms energy: -147.674278 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -47.821 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: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -575.211267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.211267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.436187 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.002 local terms energy: -147.784951 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -564.407378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234847 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.042 local terms energy: -150.582893 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -45.327 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: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -559.738563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.738563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.015857 (E_RNA) where: Base-Base interactions energy: -414.238 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.158 local terms energy: -145.619841 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -46.153 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: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -566.331127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.331127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.791101 (E_RNA) where: Base-Base interactions energy: -422.926 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.023 local terms energy: -143.842586 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -47.066 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: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -487.000936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.000936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.964798 (E_RNA) where: Base-Base interactions energy: -354.923 where: short stacking energy: -132.763 Base-Backbone interact. energy: 1.804 local terms energy: -139.846067 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -603.140581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307640 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.279 local terms energy: -161.109324 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -49.189 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -591.996332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.260611 (E_RNA) where: Base-Base interactions energy: -429.564 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.007 local terms energy: -162.690323 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.999 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: 271 Temperature: 1.000000 Total energy: -597.050464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.050464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.240017 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.486 local terms energy: -166.673966 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -590.160751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.160751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.288582 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.000 local terms energy: -159.606065 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -572.445712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.445712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807724 (E_RNA) where: Base-Base interactions energy: -434.042 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.122 local terms energy: -138.643029 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -576.411865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.411865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.718562 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.000 local terms energy: -153.905474 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -560.336818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.336818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871288 (E_RNA) where: Base-Base interactions energy: -414.507 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.158 local terms energy: -146.205969 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -556.580027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.580027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.953763 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -157.774 Base-Backbone interact. energy: 0.278 local terms energy: -138.029937 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -550.646254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.646254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.922305 (E_RNA) where: Base-Base interactions energy: -410.220 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.619 local terms energy: -140.083104 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -47.656 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: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -471.184642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.184642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.963420 (E_RNA) where: Base-Base interactions energy: -339.421 where: short stacking energy: -130.977 Base-Backbone interact. energy: -1.143 local terms energy: -132.399868 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -611.104869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.104869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.233104 (E_RNA) where: Base-Base interactions energy: -449.032 where: short stacking energy: -173.425 Base-Backbone interact. energy: -0.001 local terms energy: -162.200450 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -598.103264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.103264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.215951 (E_RNA) where: Base-Base interactions energy: -443.463 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.575 local terms energy: -154.178156 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -48.573 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: 272 Temperature: 1.000000 Total energy: -595.661750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.073617 (E_RNA) where: Base-Base interactions energy: -440.431 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.238 local terms energy: -155.692138 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -580.836976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.836976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919126 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.456 local terms energy: -149.159227 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -587.372577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848034 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.002 local terms energy: -165.807909 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -570.857852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090760 (E_RNA) where: Base-Base interactions energy: -418.630 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.527 local terms energy: -151.934380 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -572.155180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.155180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.779557 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.001 local terms energy: -156.314924 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -565.417664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.417664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.721510 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.001 local terms energy: -141.392249 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -557.839565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.839565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205984 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.003 local terms energy: -141.505071 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -467.979673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.979673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.702069 (E_RNA) where: Base-Base interactions energy: -363.354 where: short stacking energy: -127.341 Base-Backbone interact. energy: 1.862 local terms energy: -109.209397 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -613.488905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.488905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.606119 (E_RNA) where: Base-Base interactions energy: -449.473 where: short stacking energy: -172.444 Base-Backbone interact. energy: -0.240 local terms energy: -163.893478 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -596.433939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.433939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.593253 (E_RNA) where: Base-Base interactions energy: -440.274 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.083 local terms energy: -156.235634 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -49.446 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -595.270715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.270715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.565411 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.003 local terms energy: -162.599507 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -597.882292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.882292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.102188 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.001 local terms energy: -160.251571 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.891 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: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -584.427104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.427104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.690116 (E_RNA) where: Base-Base interactions energy: -432.389 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.126 local terms energy: -152.175353 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -574.993006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.993006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.471850 (E_RNA) where: Base-Base interactions energy: -421.452 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.001 local terms energy: -154.019025 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -566.308226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.308226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128681 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.000 local terms energy: -152.986401 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -50.619 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -560.418420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.418420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.895144 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.000 local terms energy: -151.463240 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -47.097 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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -549.269720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.269720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.646226 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.241 local terms energy: -139.074771 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -461.593726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.593726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.580511 (E_RNA) where: Base-Base interactions energy: -343.133 where: short stacking energy: -127.060 Base-Backbone interact. energy: 0.851 local terms energy: -123.298434 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -607.916900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.916900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.036171 (E_RNA) where: Base-Base interactions energy: -447.841 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.002 local terms energy: -160.192791 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -602.693598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.693598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.094711 (E_RNA) where: Base-Base interactions energy: -445.108 where: short stacking energy: -173.183 Base-Backbone interact. energy: -0.058 local terms energy: -157.928971 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -603.024645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.024645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.612725 (E_RNA) where: Base-Base interactions energy: -443.394 where: short stacking energy: -176.803 Base-Backbone interact. energy: -0.001 local terms energy: -160.217472 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -51.300 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -603.694822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.694822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.974985 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -173.433 Base-Backbone interact. energy: 0.321 local terms energy: -158.601888 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.947 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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -590.540694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.540694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.869210 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.004 local terms energy: -161.540689 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.973 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -578.580821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718155 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.001 local terms energy: -144.352991 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -561.698277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.698277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071760 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.008 local terms energy: -138.795428 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -562.355494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.355494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937324 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -154.438 Base-Backbone interact. energy: -0.041 local terms energy: -149.967652 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -550.656496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.656496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011423 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.245 local terms energy: -142.887756 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -465.381716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.381716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.774243 (E_RNA) where: Base-Base interactions energy: -353.120 where: short stacking energy: -128.373 Base-Backbone interact. energy: 0.205 local terms energy: -117.859889 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -614.355858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.355858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.512087 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -172.540 Base-Backbone interact. energy: -0.001 local terms energy: -173.641542 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -600.975421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.975421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.262580 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.123 local terms energy: -164.378869 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -590.471725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.471725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.112046 (E_RNA) where: Base-Base interactions energy: -435.784 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.003 local terms energy: -155.324774 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.210 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -587.248902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.719980 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.001 local terms energy: -154.064098 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -588.203883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.203883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.821623 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.006 local terms energy: -155.756571 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -51.656 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -576.417900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.417900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914109 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.212 local terms energy: -157.524332 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.932 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -561.831375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.831375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.216978 (E_RNA) where: Base-Base interactions energy: -417.003 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.001 local terms energy: -145.213325 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -47.398 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: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -566.659708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.659708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.839905 (E_RNA) where: Base-Base interactions energy: -421.066 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.010 local terms energy: -146.005387 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -547.815667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.815667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.301805 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.005 local terms energy: -136.285682 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -448.761026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.761026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.725150 (E_RNA) where: Base-Base interactions energy: -341.366 where: short stacking energy: -120.451 Base-Backbone interact. energy: -0.606 local terms energy: -114.753879 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -612.464410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.464410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.639193 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.003 local terms energy: -173.596973 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.963 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -603.384058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.384058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.616214 (E_RNA) where: Base-Base interactions energy: -442.390 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.578 local terms energy: -160.648323 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -588.530195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.530195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.710322 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.003 local terms energy: -161.194026 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.463 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -590.140047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.366680 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.124 local terms energy: -159.737781 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.050 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: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -592.205305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.205305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.724565 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.001 local terms energy: -158.245208 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -46.819 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: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -570.814104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.814104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538475 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.008 local terms energy: -148.447446 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.725 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: 276 Temperature: 1.200000 Total energy: -572.018367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.018367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.091756 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.000 local terms energy: -145.846132 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -562.023236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.023236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.637638 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.001 local terms energy: -153.482088 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -51.368 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -546.723363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.723363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.243766 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.006 local terms energy: -134.169833 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -45.672 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -430.877828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.877828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.001166 (E_RNA) where: Base-Base interactions energy: -328.278 where: short stacking energy: -118.926 Base-Backbone interact. energy: -1.500 local terms energy: -106.351199 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -610.029614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.029614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.179804 (E_RNA) where: Base-Base interactions energy: -450.983 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.001 local terms energy: -159.195613 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.540 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: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -596.359557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000718 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.004 local terms energy: -154.784547 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -604.743376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.743376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.146657 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.007 local terms energy: -163.488565 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -583.398574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.578517 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.045 local terms energy: -147.811009 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -585.128987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.128987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.704158 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.005 local terms energy: -160.711405 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.108 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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -584.167805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.167805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.345294 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.125 local terms energy: -151.765785 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -46.991 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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -558.651976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.651976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.168254 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.002 local terms energy: -150.549569 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -46.700 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: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -554.021121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.021121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.351704 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.001 local terms energy: -139.227891 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -556.404476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.404476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.477995 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.001 local terms energy: -138.566454 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -47.457 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: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -459.427767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.427767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.296995 (E_RNA) where: Base-Base interactions energy: -344.073 where: short stacking energy: -131.997 Base-Backbone interact. energy: -0.216 local terms energy: -120.008080 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. 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: -606.899874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.899874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.200597 (E_RNA) where: Base-Base interactions energy: -438.905 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.550 local terms energy: -167.745886 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -605.375819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.375819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.453334 (E_RNA) where: Base-Base interactions energy: -441.273 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.009 local terms energy: -164.171745 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -598.202205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.202205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308530 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.001 local terms energy: -158.348489 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -584.268034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494752 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.001 local terms energy: -153.454233 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.415 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -587.713470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107229 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.001 local terms energy: -150.436345 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -587.387100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.387100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535286 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.612 local terms energy: -153.712033 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.489 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -576.672770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.672770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783258 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.002 local terms energy: -147.368901 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -550.531159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.856337 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.217 local terms energy: -135.867560 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -45.589 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -564.976809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.976809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619443 (E_RNA) where: Base-Base interactions energy: -418.483 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.043 local terms energy: -147.093371 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -493.313788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.313788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.593915 (E_RNA) where: Base-Base interactions energy: -370.727 where: short stacking energy: -135.641 Base-Backbone interact. energy: 3.440 local terms energy: -127.307089 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -35.036 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.089914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.089914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.389825 (E_RNA) where: Base-Base interactions energy: -436.980 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.156 local terms energy: -171.253787 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -599.809154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.809154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917961 (E_RNA) where: Base-Base interactions energy: -439.649 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.165 local terms energy: -161.127274 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -603.720952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.720952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977719 (E_RNA) where: Base-Base interactions energy: -443.792 where: short stacking energy: -173.781 Base-Backbone interact. energy: -0.000 local terms energy: -160.185604 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -590.262203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.262203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.571786 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.001 local terms energy: -154.900736 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -588.419175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.419175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.660224 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.001 local terms energy: -151.567130 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -573.281667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.281667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.593581 (E_RNA) where: Base-Base interactions energy: -424.982 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.219 local terms energy: -148.776583 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -568.118997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.118997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.548103 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.000 local terms energy: -149.570834 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -549.343276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.343276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.015608 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.042 local terms energy: -130.624638 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -543.531158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.531158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.035332 (E_RNA) where: Base-Base interactions energy: -406.116 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.001 local terms energy: -137.918568 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -48.073 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: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -488.120198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.120198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.551279 (E_RNA) where: Base-Base interactions energy: -356.691 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.798 local terms energy: -132.062004 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -609.666208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.666208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.767329 (E_RNA) where: Base-Base interactions energy: -444.424 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.163 local terms energy: -165.180596 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.703 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -603.675635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.675635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173470 (E_RNA) where: Base-Base interactions energy: -440.285 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.464 local terms energy: -163.425114 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -586.224513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.224513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.502405 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.006 local terms energy: -160.603984 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -592.223536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.223536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.291549 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.000 local terms energy: -166.357986 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.930 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -587.088722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.189338 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.001 local terms energy: -151.710907 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -573.374827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.374827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.698254 (E_RNA) where: Base-Base interactions energy: -422.294 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.003 local terms energy: -151.400968 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -568.005460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.005460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.382791 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.001 local terms energy: -149.851531 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -45.956 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: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -567.120347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.476306 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.002 local terms energy: -148.651123 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -550.859303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.859303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.378885 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.008 local terms energy: -149.499352 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -48.737 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -497.299396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.299396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.275150 (E_RNA) where: Base-Base interactions energy: -374.864 where: short stacking energy: -138.902 Base-Backbone interact. energy: 1.625 local terms energy: -128.036095 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -618.793494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.793494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.106837 (E_RNA) where: Base-Base interactions energy: -447.040 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.006 local terms energy: -172.060928 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -50.484 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -610.249404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.249404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.466398 (E_RNA) where: Base-Base interactions energy: -451.022 where: short stacking energy: -174.653 Base-Backbone interact. energy: -0.001 local terms energy: -159.443453 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -599.528182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.528182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.843971 (E_RNA) where: Base-Base interactions energy: -440.876 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.793 local terms energy: -158.175138 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -596.198194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.418960 (E_RNA) where: Base-Base interactions energy: -436.824 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.001 local terms energy: -159.593938 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -591.993740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.993740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.273724 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.001 local terms energy: -156.362916 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -562.024151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.024151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.199572 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.002 local terms energy: -139.285444 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -47.615 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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -579.937053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.176420 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.001 local terms energy: -154.292853 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -51.788 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -575.248244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.248244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.524043 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.292 local terms energy: -154.261522 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -547.724377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.724377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.000827 (E_RNA) where: Base-Base interactions energy: -419.589 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.240 local terms energy: -128.170972 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -48.655 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: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -476.703505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.703505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.637628 (E_RNA) where: Base-Base interactions energy: -359.900 where: short stacking energy: -136.241 Base-Backbone interact. energy: -0.241 local terms energy: -120.496369 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -610.327851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.327851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.540089 (E_RNA) where: Base-Base interactions energy: -441.008 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.000 local terms energy: -170.085031 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -594.839403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.958029 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.238 local terms energy: -157.320006 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.522 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: 282 Temperature: 1.000000 Total energy: -593.641552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.641552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119510 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.335 local terms energy: -160.310321 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -52.724 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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -599.406423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.406423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.531824 (E_RNA) where: Base-Base interactions energy: -445.936 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.157 local terms energy: -153.626437 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -593.980901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.980901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.337488 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.001 local terms energy: -156.398076 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -581.538739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.538739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060822 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.002 local terms energy: -160.197230 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -560.963441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.963441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.102924 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.150 local terms energy: -142.583553 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -560.025074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.416136 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.214 local terms energy: -139.096077 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -542.967195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.967195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.867438 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.001 local terms energy: -144.584310 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -460.789985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.789985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.521144 (E_RNA) where: Base-Base interactions energy: -348.020 where: short stacking energy: -133.944 Base-Backbone interact. energy: -1.212 local terms energy: -114.289219 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -34.548 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: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -608.680050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.680050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.650448 (E_RNA) where: Base-Base interactions energy: -445.211 where: short stacking energy: -174.483 Base-Backbone interact. energy: -0.001 local terms energy: -164.846943 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -607.163686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.163686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286912 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.000 local terms energy: -167.450081 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.605 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: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -588.524464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.524464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.712884 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.002 local terms energy: -152.311241 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -588.267133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.267133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551926 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.001 local terms energy: -151.383204 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -581.987201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.987201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.318242 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.003 local terms energy: -148.945470 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -49.351 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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -566.963851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.963851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.012091 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.124 local terms energy: -142.522672 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -568.698106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780269 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.009 local terms energy: -140.633892 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -47.326 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -557.214205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.489360 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -153.700 Base-Backbone interact. energy: -0.004 local terms energy: -142.387295 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -558.617621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.617621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.902414 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.002 local terms energy: -142.385831 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.012 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: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -482.948648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.948648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.416853 (E_RNA) where: Base-Base interactions energy: -363.258 where: short stacking energy: -136.475 Base-Backbone interact. energy: -1.375 local terms energy: -121.784055 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -608.867081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.867081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.035715 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.000 local terms energy: -167.179306 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -50.508 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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -610.722655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.722655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.821850 (E_RNA) where: Base-Base interactions energy: -446.312 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.157 local terms energy: -164.852542 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -592.351086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.351086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412611 (E_RNA) where: Base-Base interactions energy: -438.724 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.123 local terms energy: -153.565127 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -594.963858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.963858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.166208 (E_RNA) where: Base-Base interactions energy: -435.173 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.401 local terms energy: -159.591651 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -52.111 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -587.419519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.419519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.618402 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.001 local terms energy: -162.992344 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -569.887333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.887333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277308 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.001 local terms energy: -149.671440 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -563.038229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.462088 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.008 local terms energy: -143.579882 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -48.145 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: 284 Temperature: 1.250000 Total energy: -562.876517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.876517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494582 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.003 local terms energy: -152.772092 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -569.522192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.522192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.247330 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.001 local terms energy: -154.309558 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -450.651705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.651705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.833515 (E_RNA) where: Base-Base interactions energy: -329.528 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.418 local terms energy: -123.887707 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -618.678061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.678061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.856351 (E_RNA) where: Base-Base interactions energy: -448.921 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.125 local terms energy: -169.810157 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -52.146 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: 285 Temperature: 0.950000 Total energy: -595.477960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.477960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.728580 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.002 local terms energy: -162.752838 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -598.723955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.723955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.499406 (E_RNA) where: Base-Base interactions energy: -433.812 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.163 local terms energy: -165.524432 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -590.918814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.918814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671014 (E_RNA) where: Base-Base interactions energy: -425.456 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.005 local terms energy: -166.452639 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -583.204438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.204438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.738324 (E_RNA) where: Base-Base interactions energy: -435.412 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.003 local terms energy: -148.324054 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -50.028 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: 285 Temperature: 1.150000 Total energy: -577.539299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.539299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952387 (E_RNA) where: Base-Base interactions energy: -419.070 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.294 local terms energy: -158.587786 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -50.617 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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -565.560028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.560028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864299 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.017 local terms energy: -143.100097 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.115 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: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -551.882197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.882197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.627670 (E_RNA) where: Base-Base interactions energy: -407.990 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.002 local terms energy: -144.635875 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.176 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: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -541.899834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.899834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.082662 (E_RNA) where: Base-Base interactions energy: -409.023 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.761 local terms energy: -132.299367 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.500 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: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -489.328591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.328591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.362545 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -135.165 Base-Backbone interact. energy: 1.653 local terms energy: -121.375842 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -35.992 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -605.058782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.309032 (E_RNA) where: Base-Base interactions energy: -442.904 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.008 local terms energy: -162.397111 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -602.016245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.225631 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.000 local terms energy: -160.946338 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -51.633 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: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -595.959826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.959826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.496549 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.001 local terms energy: -164.360203 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -48.333 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: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -592.989568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.989568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215464 (E_RNA) where: Base-Base interactions energy: -437.935 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.052 local terms energy: -155.228648 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.550 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: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -575.013641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.013641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.337370 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.239 local terms energy: -145.112906 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -578.644926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.644926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755221 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.000 local terms energy: -157.099102 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -558.645256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.645256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757386 (E_RNA) where: Base-Base interactions energy: -416.422 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.001 local terms energy: -142.334312 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -572.446176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.446176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.853964 (E_RNA) where: Base-Base interactions energy: -423.113 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.004 local terms energy: -149.736907 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -48.901 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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -546.391792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.391792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.756928 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.095 local terms energy: -130.548344 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -47.112 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -491.319686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.319686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.210883 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -140.304 Base-Backbone interact. energy: 3.671 local terms energy: -119.798986 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -36.971 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -605.920873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.920873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.267196 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.042 local terms energy: -168.489288 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -596.633693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.633693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.807260 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.003 local terms energy: -156.028615 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -50.394 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -601.191690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.191690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463554 (E_RNA) where: Base-Base interactions energy: -438.967 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.001 local terms energy: -163.227401 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -582.265466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.265466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379563 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.005 local terms energy: -145.232297 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -588.619062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.619062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.966702 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.001 local terms energy: -156.421304 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -577.685712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.685712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799576 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -167.942 Base-Backbone interact. energy: 0.364 local terms energy: -147.342088 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -548.539544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.539544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.065443 (E_RNA) where: Base-Base interactions energy: -409.609 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.159 local terms energy: -139.297067 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -45.290 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: 287 Temperature: 1.250000 Total energy: -569.126597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.126597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.192579 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.263 local terms energy: -144.375414 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -47.702 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -548.817263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.817263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.116966 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.005 local terms energy: -140.356306 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -496.222764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.222764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.520871 (E_RNA) where: Base-Base interactions energy: -382.352 where: short stacking energy: -134.875 Base-Backbone interact. energy: 1.694 local terms energy: -119.863340 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 4.298 (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: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -603.553202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.553202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.913727 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.292 local terms energy: -169.486645 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -601.789269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.789269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.946027 (E_RNA) where: Base-Base interactions energy: -439.870 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.015 local terms energy: -162.061948 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -601.980565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122665 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.000 local terms energy: -166.250062 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -582.458083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.458083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732761 (E_RNA) where: Base-Base interactions energy: -431.352 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.009 local terms energy: -151.372322 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.988 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -589.249815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.249815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916250 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.283 local terms energy: -161.960250 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -578.667947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.667947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.058638 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.001 local terms energy: -151.286093 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -48.643 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -549.295143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.295143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.086141 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.221 local terms energy: -139.197497 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -560.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.634199 (E_RNA) where: Base-Base interactions energy: -403.409 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.133 local terms energy: -157.091531 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -550.742506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.742506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251009 (E_RNA) where: Base-Base interactions energy: -413.266 where: short stacking energy: -155.476 Base-Backbone interact. energy: -1.077 local terms energy: -136.908023 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -500.369452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.369452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.568046 (E_RNA) where: Base-Base interactions energy: -388.046 where: short stacking energy: -142.164 Base-Backbone interact. energy: 5.183 local terms energy: -122.705747 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -599.509455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.509455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.894229 (E_RNA) where: Base-Base interactions energy: -443.851 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.034 local terms energy: -156.008455 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -602.965619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.547190 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.257 local terms energy: -159.879885 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -598.303782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.303782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.607068 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -172.342 Base-Backbone interact. energy: -0.156 local terms energy: -164.926161 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -597.955323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.955323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.163308 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.001 local terms energy: -162.877651 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -578.021069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.427862 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.001 local terms energy: -155.177605 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -50.031 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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -581.118537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.118537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669849 (E_RNA) where: Base-Base interactions energy: -430.666 where: short stacking energy: -161.351 Base-Backbone interact. energy: 0.370 local terms energy: -151.373940 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -554.556307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.556307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.865332 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.007 local terms energy: -146.510899 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -47.809 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -555.978084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.978084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.583393 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -155.225 Base-Backbone interact. energy: 0.432 local terms energy: -147.032891 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -553.305357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.696541 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.253 local terms energy: -129.511059 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -48.261 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -503.956222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.956222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.869829 (E_RNA) where: Base-Base interactions energy: -376.677 where: short stacking energy: -137.741 Base-Backbone interact. energy: 1.887 local terms energy: -130.079866 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -609.987286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.987286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.309104 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.001 local terms energy: -172.666133 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -601.967076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.967076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.179955 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.667 local terms energy: -158.506887 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -603.079482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.079482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.495143 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.001 local terms energy: -160.507870 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -584.530390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.530390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.845057 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.281 local terms energy: -156.435722 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -592.474420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.474420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.767234 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.001 local terms energy: -158.948158 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -563.324656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.324656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.472454 (E_RNA) where: Base-Base interactions energy: -420.422 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.002 local terms energy: -143.048508 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -49.799 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -557.143557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.143557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.636714 (E_RNA) where: Base-Base interactions energy: -418.580 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.000 local terms energy: -139.056647 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -558.662281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.662281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.178641 (E_RNA) where: Base-Base interactions energy: -414.451 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.211 local terms energy: -144.515953 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -551.270176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.270176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.568772 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.004 local terms energy: -130.027848 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -488.721843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.721843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.699805 (E_RNA) where: Base-Base interactions energy: -378.672 where: short stacking energy: -142.917 Base-Backbone interact. energy: -0.620 local terms energy: -111.407905 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -609.538273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.538273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.657838 (E_RNA) where: Base-Base interactions energy: -445.315 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.659 local terms energy: -163.683985 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -607.035653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.035653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.159409 (E_RNA) where: Base-Base interactions energy: -447.669 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.001 local terms energy: -159.489145 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -592.759032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.759032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833284 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.001 local terms energy: -158.468503 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -50.655 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -580.981376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.128369 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -162.337 Base-Backbone interact. energy: 0.069 local terms energy: -148.245377 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -47.102 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: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -592.256269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396781 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.004 local terms energy: -152.254188 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.755 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: 291 Temperature: 1.150000 Total energy: -573.552438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.552438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.913142 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -154.302 Base-Backbone interact. energy: 0.168 local terms energy: -158.354787 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -553.022956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.022956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294896 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.003 local terms energy: -142.848228 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -552.547361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.547361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.769390 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.201 local terms energy: -137.657798 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -552.984444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.485893 (E_RNA) where: Base-Base interactions energy: -409.889 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.010 local terms energy: -143.586543 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -46.998 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: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -492.868045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.868045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.900915 (E_RNA) where: Base-Base interactions energy: -372.687 where: short stacking energy: -133.954 Base-Backbone interact. energy: 0.620 local terms energy: -124.833609 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -617.527414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.527414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.817413 (E_RNA) where: Base-Base interactions energy: -449.818 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.002 local terms energy: -167.997539 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -601.240354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574268 (E_RNA) where: Base-Base interactions energy: -434.932 where: short stacking energy: -172.529 Base-Backbone interact. energy: -0.007 local terms energy: -166.635190 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -587.987960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.987960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.616006 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.073 local terms energy: -158.928017 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -45.629 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -582.122059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.667926 (E_RNA) where: Base-Base interactions energy: -423.252 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.000 local terms energy: -159.415347 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -585.165451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.165451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244763 (E_RNA) where: Base-Base interactions energy: -432.831 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.004 local terms energy: -152.409630 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.333 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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -577.013904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.013904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714112 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.002 local terms energy: -149.085577 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -51.072 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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -559.630366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.630366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.927658 (E_RNA) where: Base-Base interactions energy: -417.466 where: short stacking energy: -153.731 Base-Backbone interact. energy: -0.010 local terms energy: -142.676629 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -553.693526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.693526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.283922 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.129 local terms energy: -144.255371 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -515.525539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.525539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.138549 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -141.383 Base-Backbone interact. energy: 1.200 local terms energy: -132.135448 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 1.613 (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: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -548.339317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.339317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751147 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.002 local terms energy: -148.181347 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -46.611 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -602.213597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.213597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.494037 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.075 local terms energy: -164.246856 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -590.535748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.535748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.228691 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.012 local terms energy: -156.019419 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -599.951774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.951774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.062636 (E_RNA) where: Base-Base interactions energy: -442.898 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.041 local terms energy: -157.123422 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.711 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -589.409331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.566185 (E_RNA) where: Base-Base interactions energy: -428.108 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.156 local terms energy: -161.301929 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.822 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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -581.103297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.103297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.526773 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -157.953576 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.993 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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -562.312200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.312200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518959 (E_RNA) where: Base-Base interactions energy: -408.096 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.001 local terms energy: -154.651049 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -565.632351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.632351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.104446 (E_RNA) where: Base-Base interactions energy: -421.350 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.004 local terms energy: -144.750316 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -548.062525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.062525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.991484 (E_RNA) where: Base-Base interactions energy: -410.944 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.123 local terms energy: -137.924551 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -42.611 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: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -512.336517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.336517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.155170 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -138.561 Base-Backbone interact. energy: 0.192 local terms energy: -138.815486 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -560.207940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.207940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.566784 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.002 local terms energy: -138.942471 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -48.099 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: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -599.041737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.041737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.284932 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.009 local terms energy: -165.545926 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -597.840018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.840018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.082391 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.087 local terms energy: -155.863816 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -594.895166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.895166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.984758 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.043 local terms energy: -159.298553 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -603.182735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.182735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.639528 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.001 local terms energy: -159.788832 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.742 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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -581.132253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.132253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.679008 (E_RNA) where: Base-Base interactions energy: -429.441 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.576 local terms energy: -151.662102 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -568.767018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.077073 (E_RNA) where: Base-Base interactions energy: -424.411 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.011 local terms energy: -144.655130 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -46.959 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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -552.084492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.084492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.708831 (E_RNA) where: Base-Base interactions energy: -414.404 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.000 local terms energy: -138.304443 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -558.204043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.204043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.539966 (E_RNA) where: Base-Base interactions energy: -412.232 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.001 local terms energy: -146.306343 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -48.539 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: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -574.343651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.343651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.044393 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.002 local terms energy: -149.101447 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -48.749 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: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -489.783784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.783784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.803806 (E_RNA) where: Base-Base interactions energy: -359.914 where: short stacking energy: -133.329 Base-Backbone interact. energy: 0.069 local terms energy: -132.959072 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 3.020 (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: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -594.473881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.155280 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.037 local terms energy: -164.738662 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -601.387435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.387435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640291 (E_RNA) where: Base-Base interactions energy: -446.238 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.000 local terms energy: -155.402272 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -594.471217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.471217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823368 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.009 local terms energy: -154.849254 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -593.995043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.995043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.146895 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.003 local terms energy: -164.992670 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -591.125481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.532079 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -164.955 Base-Backbone interact. energy: 1.049 local terms energy: -160.277841 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -550.482979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.253475 (E_RNA) where: Base-Base interactions energy: -408.240 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.001 local terms energy: -143.013070 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -552.513424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.513424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.589979 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.046 local terms energy: -138.214555 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -563.622689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.622689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.711289 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.001 local terms energy: -140.955236 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -560.722980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.722980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.033116 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.078 local terms energy: -145.265911 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -493.099380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.099380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.910765 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -135.465 Base-Backbone interact. energy: 0.984 local terms energy: -120.270473 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -608.677573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.677573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.935443 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.007 local terms energy: -171.860480 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -592.052632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.323421 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.002 local terms energy: -161.192026 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -595.739403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.739403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.127834 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.043 local terms energy: -161.158039 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -48.098 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: 296 Temperature: 1.050000 Total energy: -599.396736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.396736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.705250 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.043 local terms energy: -168.576813 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -595.547025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.547025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.939415 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.004 local terms energy: -157.281185 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -568.759733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.759733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.172024 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.239 local terms energy: -142.136232 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.468 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -567.162585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.488715 (E_RNA) where: Base-Base interactions energy: -418.630 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.157 local terms energy: -148.701604 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -553.566709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.566709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.806405 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.157 local terms energy: -133.423064 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -48.250 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -547.591787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.591787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.736687 (E_RNA) where: Base-Base interactions energy: -409.333 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.002 local terms energy: -144.071868 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -487.153415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.153415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.256268 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -138.097 Base-Backbone interact. energy: -0.987 local terms energy: -118.377269 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 5.103 (S_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: 297 Temperature: 0.900000 Total energy: -613.245309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.245309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.553535 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.575 local terms energy: -169.571400 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -602.396892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.396892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676603 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.025 local terms energy: -162.925935 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -596.467583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.467583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.787410 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.024 local terms energy: -162.618088 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -590.988400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.988400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.153406 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.001 local terms energy: -164.187551 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.646 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -584.150164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.408141 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.003 local terms energy: -152.006054 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.156 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -569.749227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.749227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086043 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.157 local terms energy: -146.559519 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -46.536 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: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -571.073899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.628147 (E_RNA) where: Base-Base interactions energy: -424.171 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.281 local terms energy: -147.176358 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -559.604471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.604471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.970668 (E_RNA) where: Base-Base interactions energy: -413.991 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.007 local terms energy: -145.973477 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -48.489 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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -556.591965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.591965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.025223 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.003 local terms energy: -134.535112 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -501.628721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.628721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.850549 (E_RNA) where: Base-Base interactions energy: -370.143 where: short stacking energy: -143.732 Base-Backbone interact. energy: 5.694 local terms energy: -138.402031 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -604.967465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.139114 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.002 local terms energy: -166.986801 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -52.025 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -598.872537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.872537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103129 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.028 local terms energy: -163.919745 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -593.628198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.628198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917087 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.001 local terms energy: -163.135465 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -596.938710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.225867 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.000 local terms energy: -159.305730 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.999 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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -576.582092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.947247 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.000 local terms energy: -145.760348 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -573.831752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251651 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.029 local terms energy: -150.125466 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.458 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: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -577.149341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.149341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.652780 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.363 local terms energy: -151.341338 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -48.362 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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -563.748075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.748075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.032451 (E_RNA) where: Base-Base interactions energy: -416.307 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.213 local terms energy: -147.512375 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -548.989032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.989032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.349791 (E_RNA) where: Base-Base interactions energy: -408.540 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.009 local terms energy: -140.882169 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -488.349679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.349679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.864063 (E_RNA) where: Base-Base interactions energy: -361.222 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.036 local terms energy: -128.606375 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 1.514 (S_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: 299 Temperature: 0.900000 Total energy: -612.444657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.444657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.882499 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.164 local terms energy: -174.787920 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -599.473658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.473658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714250 (E_RNA) where: Base-Base interactions energy: -436.488 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.002 local terms energy: -163.223825 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -591.502787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.502787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354551 (E_RNA) where: Base-Base interactions energy: -427.129 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.055 local terms energy: -165.171016 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.849 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: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -585.107042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.107042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495626 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.280 local terms energy: -146.572307 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -579.970264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.970264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428584 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.478 local terms energy: -155.110793 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -571.850111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.238001 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.006 local terms energy: -143.193737 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -571.687151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051412 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.002 local terms energy: -147.571866 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -553.048865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.048865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720606 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.004 local terms energy: -134.321198 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -544.308372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.308372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914325 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.042 local terms energy: -145.709782 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -47.500 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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -486.794715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.794715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.638527 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -141.436 Base-Backbone interact. energy: 8.651 local terms energy: -112.141834 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -616.976757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.976757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.329653 (E_RNA) where: Base-Base interactions energy: -445.731 where: short stacking energy: -173.091 Base-Backbone interact. energy: -0.001 local terms energy: -171.624080 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -599.214072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.259806 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.001 local terms energy: -160.854276 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -590.963255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.963255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.258059 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.005 local terms energy: -157.392174 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -51.621 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -584.927086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.927086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.190768 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.074 local terms energy: -156.750466 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -592.258287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.258287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511800 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.011 local terms energy: -165.023923 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -566.029562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.029562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.298808 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.005 local terms energy: -150.683202 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -588.713197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.713197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.793771 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.042 local terms energy: -157.741889 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -567.706810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.706810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012004 (E_RNA) where: Base-Base interactions energy: -418.085 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.159 local terms energy: -149.767677 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -554.602175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.602175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998739 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -151.783 Base-Backbone interact. energy: -0.001 local terms energy: -145.257670 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.618 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -501.092117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.092117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.321955 (E_RNA) where: Base-Base interactions energy: -374.844 where: short stacking energy: -131.986 Base-Backbone interact. energy: -0.323 local terms energy: -129.154884 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -607.816224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.816224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.187114 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.003 local terms energy: -167.416596 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -604.568931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.568931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.826363 (E_RNA) where: Base-Base interactions energy: -443.768 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.123 local terms energy: -160.936316 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.172 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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -597.946189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.946189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.281443 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.003 local terms energy: -166.782764 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -597.394906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.394906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.840885 (E_RNA) where: Base-Base interactions energy: -434.132 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.291 local terms energy: -163.417853 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -577.493003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.493003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.685608 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.282 local terms energy: -148.774202 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -569.510720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.510720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978964 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.006 local terms energy: -153.960933 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -575.369265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.717096 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.042 local terms energy: -155.616801 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -49.715 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: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -557.458075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.458075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711955 (E_RNA) where: Base-Base interactions energy: -409.228 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.004 local terms energy: -148.480668 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -546.750317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.750317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.629428 (E_RNA) where: Base-Base interactions energy: -404.535 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.027 local terms energy: -143.067595 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -489.859104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.859104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.372950 (E_RNA) where: Base-Base interactions energy: -365.090 where: short stacking energy: -131.181 Base-Backbone interact. energy: -2.102 local terms energy: -126.180750 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 3.514 (S_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: 302 Temperature: 0.900000 Total energy: -605.650352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.650352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972255 (E_RNA) where: Base-Base interactions energy: -445.675 where: short stacking energy: -174.139 Base-Backbone interact. energy: -0.172 local terms energy: -160.124886 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.066 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -609.994694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.994694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.215152 (E_RNA) where: Base-Base interactions energy: -446.427 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.013 local terms energy: -163.774244 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -597.692686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.692686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101030 (E_RNA) where: Base-Base interactions energy: -436.504 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.001 local terms energy: -161.596029 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -50.676 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: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -590.306088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.306088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.829786 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.002 local terms energy: -162.720839 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -574.401215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.823420 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.576 local terms energy: -150.554316 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -573.755287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.755287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928098 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.042 local terms energy: -152.362669 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 1.173 (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: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -568.697116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805746 (E_RNA) where: Base-Base interactions energy: -427.758 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.003 local terms energy: -141.045016 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -49.596 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: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -545.340764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.340764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.732026 (E_RNA) where: Base-Base interactions energy: -404.238 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.003 local terms energy: -141.490815 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -506.151196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.151196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.338712 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -136.570 Base-Backbone interact. energy: 0.834 local terms energy: -126.596252 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 2.188 (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: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -549.077541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.077541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.562720 (E_RNA) where: Base-Base interactions energy: -408.900 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.002 local terms energy: -140.660652 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -47.973 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -607.893805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.893805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.089162 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.001 local terms energy: -164.635174 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.631 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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -595.258288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.258288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467964 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.001 local terms energy: -157.377690 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -609.908069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.908069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.136038 (E_RNA) where: Base-Base interactions energy: -445.503 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.123 local terms energy: -164.509872 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -597.173695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.173695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.344554 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.046 local terms energy: -161.244805 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -581.148394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.148394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464287 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.309 local terms energy: -158.602710 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.358 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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -573.465610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.465610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038942 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.158 local terms energy: -151.177753 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -51.704 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -564.694638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.180403 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -158.003 Base-Backbone interact. energy: 1.313 local terms energy: -148.817948 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -513.051267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.051267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.497539 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -141.024 Base-Backbone interact. energy: -0.255 local terms energy: -124.749935 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -560.773152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.773152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128662 (E_RNA) where: Base-Base interactions energy: -412.041 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.002 local terms energy: -149.085899 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -555.234081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.835302 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.000 local terms energy: -151.896379 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -44.945 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: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -598.202427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.202427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386879 (E_RNA) where: Base-Base interactions energy: -444.941 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.003 local terms energy: -153.443502 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -606.627602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.627602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.921925 (E_RNA) where: Base-Base interactions energy: -440.885 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.048 local terms energy: -165.989117 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.322 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -593.615101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.615101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926393 (E_RNA) where: Base-Base interactions energy: -443.145 where: short stacking energy: -172.565 Base-Backbone interact. energy: 0.366 local terms energy: -151.401654 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -585.126213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.126213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775486 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.000 local terms energy: -163.828988 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -50.820 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: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -593.424220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.424220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625619 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.413 local terms energy: -154.421250 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -50.372 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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -576.624244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.624244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.995464 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -160.454 Base-Backbone interact. energy: 0.465 local terms energy: -155.097718 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -565.065716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.065716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.526217 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -155.341 Base-Backbone interact. energy: 1.175 local terms energy: -149.345663 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -515.802423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.802423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.506019 (E_RNA) where: Base-Base interactions energy: -385.280 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.810 local terms energy: -130.415310 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -39.709 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: 304 Temperature: 1.300000 Total energy: -535.383161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.383161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.666558 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.616 local terms energy: -137.242048 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -538.034817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.034817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.523455 (E_RNA) where: Base-Base interactions energy: -397.325 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.010 local terms energy: -141.188364 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -601.084733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.084733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170250 (E_RNA) where: Base-Base interactions energy: -442.627 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.173 local terms energy: -158.370789 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -603.165020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.165020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.361366 (E_RNA) where: Base-Base interactions energy: -442.708 where: short stacking energy: -170.996 Base-Backbone interact. energy: -0.004 local terms energy: -161.949142 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -594.077876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.144222 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.041 local terms energy: -164.572060 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -603.265705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.265705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.389704 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.156 local terms energy: -167.748789 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -586.778122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.778122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.310588 (E_RNA) where: Base-Base interactions energy: -443.981 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.014 local terms energy: -143.315481 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -557.969363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.969363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711043 (E_RNA) where: Base-Base interactions energy: -409.351 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.008 local terms energy: -149.351617 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -559.582079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.582079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861820 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -155.530 Base-Backbone interact. energy: -0.239 local terms energy: -146.412650 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -558.128302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.128302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.189237 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.011 local terms energy: -133.738862 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.155 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -518.850496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.850496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.876986 (E_RNA) where: Base-Base interactions energy: -387.940 where: short stacking energy: -147.513 Base-Backbone interact. energy: 1.545 local terms energy: -133.481777 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -536.496463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.496463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.478577 (E_RNA) where: Base-Base interactions energy: -405.168 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.001 local terms energy: -132.309474 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -610.186725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.186725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.541211 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -175.042 Base-Backbone interact. energy: -0.588 local terms energy: -165.991267 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -604.545162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.545162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967084 (E_RNA) where: Base-Base interactions energy: -446.953 where: short stacking energy: -174.395 Base-Backbone interact. energy: -0.001 local terms energy: -158.071412 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -603.499236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.850783 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -174.120 Base-Backbone interact. energy: -0.476 local terms energy: -164.961820 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -588.330855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.330855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493856 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.003 local terms energy: -155.612507 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -581.588294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.969628 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -167.156 Base-Backbone interact. energy: 2.333 local terms energy: -150.391976 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -582.721891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.721891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843626 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.004 local terms energy: -150.540172 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -565.849239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.849239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.770529 (E_RNA) where: Base-Base interactions energy: -411.453 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.011 local terms energy: -155.306887 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -558.677136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.677136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157398 (E_RNA) where: Base-Base interactions energy: -413.803 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.003 local terms energy: -145.351625 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -49.127 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -561.413034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.615854 (E_RNA) where: Base-Base interactions energy: -405.617 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.021 local terms energy: -155.977680 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -501.666242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.666242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.177255 (E_RNA) where: Base-Base interactions energy: -369.550 where: short stacking energy: -143.494 Base-Backbone interact. energy: 5.446 local terms energy: -139.072965 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -609.215004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.215004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.390673 (E_RNA) where: Base-Base interactions energy: -447.218 where: short stacking energy: -176.028 Base-Backbone interact. energy: -0.001 local terms energy: -163.171519 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -607.981966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.235948 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.013 local terms energy: -170.607916 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.685 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: 307 Temperature: 1.000000 Total energy: -598.978594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.978594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.113153 (E_RNA) where: Base-Base interactions energy: -437.152 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.001 local terms energy: -161.960643 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.101 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: 307 Temperature: 1.050000 Total energy: -583.031834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.031834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414307 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.004 local terms energy: -142.440994 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.855 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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -575.057661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.057661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.389057 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.290 local terms energy: -153.412195 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -46.532 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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -569.781644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.056923 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -167.056 Base-Backbone interact. energy: 0.016 local terms energy: -148.600224 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -575.249018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.512927 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.002 local terms energy: -152.697520 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -567.005924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.005924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.445973 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.009 local terms energy: -155.320251 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -554.869115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.869115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.263078 (E_RNA) where: Base-Base interactions energy: -415.227 where: short stacking energy: -155.736 Base-Backbone interact. energy: 0.701 local terms energy: -140.737594 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -48.896 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: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -478.681635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.681635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520144 (E_RNA) where: Base-Base interactions energy: -359.812 where: short stacking energy: -131.678 Base-Backbone interact. energy: -0.060 local terms energy: -124.647846 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -617.897599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.897599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.106557 (E_RNA) where: Base-Base interactions energy: -454.900 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.001 local terms energy: -163.206367 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -51.639 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -595.248414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.248414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604440 (E_RNA) where: Base-Base interactions energy: -436.514 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.156 local terms energy: -158.934204 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -50.411 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: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -590.021163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.021163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.220506 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.002 local terms energy: -153.904222 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -599.066976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.471781 (E_RNA) where: Base-Base interactions energy: -436.188 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.004 local terms energy: -163.280371 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.203 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -580.244093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.485966 (E_RNA) where: Base-Base interactions energy: -422.256 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.281 local terms energy: -157.949408 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -569.248238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.248238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.603688 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.012 local terms energy: -152.607548 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -569.473228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.473228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.115595 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.049 local terms energy: -149.386535 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -557.540326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.099323 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.002 local terms energy: -147.386794 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -50.300 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: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -548.131498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.131498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.574459 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.206 local terms energy: -138.034615 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -511.152655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.152655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.661583 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -141.280 Base-Backbone interact. energy: 7.669 local terms energy: -135.254290 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -612.380969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.380969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.473930 (E_RNA) where: Base-Base interactions energy: -458.840 where: short stacking energy: -176.259 Base-Backbone interact. energy: 0.019 local terms energy: -153.653007 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -608.037061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.037061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.270058 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.000 local terms energy: -162.076882 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -597.999125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.999125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.235664 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.004 local terms energy: -159.929149 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -588.677563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397293 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.516 local terms energy: -158.680711 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -588.776718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.776718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.939871 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.003 local terms energy: -164.076915 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -51.410 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: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -577.012643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.012643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.438424 (E_RNA) where: Base-Base interactions energy: -438.538 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.003 local terms energy: -138.897445 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -49.597 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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -586.940186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.077432 (E_RNA) where: Base-Base interactions energy: -423.262 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.000 local terms energy: -163.815265 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -47.148 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -541.905663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.905663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.386319 (E_RNA) where: Base-Base interactions energy: -406.890 where: short stacking energy: -151.923 Base-Backbone interact. energy: -0.294 local terms energy: -135.202479 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -560.781305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.342311 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.249 local terms energy: -147.347076 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.797 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: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -493.950884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.950884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.207592 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -146.358 Base-Backbone interact. energy: 0.495 local terms energy: -116.655462 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -611.396501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.396501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.670039 (E_RNA) where: Base-Base interactions energy: -450.707 where: short stacking energy: -174.279 Base-Backbone interact. energy: -0.240 local terms energy: -160.723425 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -607.540405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.540405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.827989 (E_RNA) where: Base-Base interactions energy: -441.098 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.148 local terms energy: -166.581589 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -51.446 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -596.765274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.765274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.234223 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.003 local terms energy: -160.180299 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -590.841585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059822 (E_RNA) where: Base-Base interactions energy: -437.821 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.238 local terms energy: -153.000232 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -48.862 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -578.580630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748042 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.012 local terms energy: -152.670598 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -578.568110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769447 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.176 local terms energy: -152.055224 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -47.672 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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -572.350722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780241 (E_RNA) where: Base-Base interactions energy: -426.508 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.004 local terms energy: -146.268789 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -543.572269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.572269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.179723 (E_RNA) where: Base-Base interactions energy: -407.804 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.062 local terms energy: -136.313906 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -46.079 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: 310 Temperature: 1.300000 Total energy: -500.437808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.437808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647991 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -133.277 Base-Backbone interact. energy: 1.912 local terms energy: -136.958437 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -39.592 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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -547.364461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189287 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.652 local terms energy: -144.313349 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -45.995 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: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -610.251465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.251465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.678824 (E_RNA) where: Base-Base interactions energy: -443.019 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.241 local terms energy: -167.419237 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -51.305 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -592.750639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060079 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.575 local terms energy: -161.638019 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.374 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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -595.007433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.007433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464258 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.123 local terms energy: -162.649072 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.245 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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -597.762493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.762493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.971260 (E_RNA) where: Base-Base interactions energy: -428.667 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.000 local terms energy: -169.303846 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -51.329 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: 311 Temperature: 1.100000 Total energy: -579.566827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.365665 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.001 local terms energy: -157.084520 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -579.757845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.757845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.997813 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.007 local terms energy: -157.129313 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -563.837131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.739813 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.004 local terms energy: -151.558263 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -48.888 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -544.325875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.325875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.689376 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.003 local terms energy: -128.280747 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -508.654966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.654966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.665900 (E_RNA) where: Base-Base interactions energy: -378.191 where: short stacking energy: -141.719 Base-Backbone interact. energy: 0.087 local terms energy: -134.562041 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -542.794250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.794250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.044187 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.609 local terms energy: -133.475942 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -609.514521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.514521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.691172 (E_RNA) where: Base-Base interactions energy: -441.719 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.414 local terms energy: -167.557565 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -595.401069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.401069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.796711 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.015 local terms energy: -159.492027 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -603.005341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.005341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.225434 (E_RNA) where: Base-Base interactions energy: -439.772 where: short stacking energy: -168.692 Base-Backbone interact. energy: 3.018 local terms energy: -166.476433 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -599.293405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.755624 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.000 local terms energy: -158.429610 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -583.131569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.131569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.444767 (E_RNA) where: Base-Base interactions energy: -423.349 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.006 local terms energy: -160.089128 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -582.412412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.412412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.707431 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.002 local terms energy: -156.494203 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.049 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: 312 Temperature: 1.200000 Total energy: -554.678220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.678220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.113732 (E_RNA) where: Base-Base interactions energy: -407.928 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.085 local terms energy: -147.100557 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -551.436984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.010613 (E_RNA) where: Base-Base interactions energy: -411.068 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.073 local terms energy: -140.869993 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -538.807419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.807419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.333196 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.289 local terms energy: -130.176654 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -500.123485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.123485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.103919 (E_RNA) where: Base-Base interactions energy: -367.127 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.958 local terms energy: -133.019407 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -606.492327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.492327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.783741 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.212 local terms energy: -163.658041 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -603.563047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.563047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.781956 (E_RNA) where: Base-Base interactions energy: -442.066 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.003 local terms energy: -161.712919 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -598.740588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.740588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941172 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.576 local terms energy: -162.517223 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.519 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: 313 Temperature: 1.050000 Total energy: -594.486066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.486066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.767599 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.041 local terms energy: -155.612964 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -48.612 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -589.908143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.908143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.236398 (E_RNA) where: Base-Base interactions energy: -430.903 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.128 local terms energy: -159.204898 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -569.590628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958940 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.041 local terms energy: -149.632638 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -578.151316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.151316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380857 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.022 local terms energy: -149.656447 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -560.013047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.013047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.660967 (E_RNA) where: Base-Base interactions energy: -414.709 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.292 local terms energy: -145.659989 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -538.879827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.879827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.140344 (E_RNA) where: Base-Base interactions energy: -398.009 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.037 local terms energy: -141.094586 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -46.553 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: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -486.353603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.353603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.471782 (E_RNA) where: Base-Base interactions energy: -376.253 where: short stacking energy: -132.029 Base-Backbone interact. energy: 3.593 local terms energy: -116.812068 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -36.649 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: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -613.008114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.008114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.449995 (E_RNA) where: Base-Base interactions energy: -447.294 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.008 local terms energy: -166.148688 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -604.549585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.549585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.670811 (E_RNA) where: Base-Base interactions energy: -438.293 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.001 local terms energy: -166.376706 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -51.797 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -591.480634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.480634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597289 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.589 local terms energy: -156.866520 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -598.996736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.996736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.273584 (E_RNA) where: Base-Base interactions energy: -438.890 where: short stacking energy: -175.826 Base-Backbone interact. energy: -0.003 local terms energy: -160.380676 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -50.375 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: 314 Temperature: 1.100000 Total energy: -574.446860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.446860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.075500 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.470 local terms energy: -152.000358 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -581.945077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.945077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.475846 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.297 local terms energy: -159.482570 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.097 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: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -558.322999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.322999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.728835 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.002 local terms energy: -141.207796 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -568.642523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918859 (E_RNA) where: Base-Base interactions energy: -420.994 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.296 local terms energy: -147.629329 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -529.108133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.108133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.037260 (E_RNA) where: Base-Base interactions energy: -388.375 where: short stacking energy: -144.810 Base-Backbone interact. energy: -0.220 local terms energy: -141.442162 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -43.571 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -498.335040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.335040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.624735 (E_RNA) where: Base-Base interactions energy: -377.158 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.259 local terms energy: -122.207453 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -607.717805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.717805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.823881 (E_RNA) where: Base-Base interactions energy: -444.146 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.001 local terms energy: -163.677037 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -597.918424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.918424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.298838 (E_RNA) where: Base-Base interactions energy: -441.207 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.052 local terms energy: -157.040427 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -603.541178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.541178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.652549 (E_RNA) where: Base-Base interactions energy: -449.615 where: short stacking energy: -175.829 Base-Backbone interact. energy: -0.446 local terms energy: -153.591435 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.726 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -582.856901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.856901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.278903 (E_RNA) where: Base-Base interactions energy: -423.980 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.001 local terms energy: -159.298346 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -46.686 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: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -583.879972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.116364 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.001 local terms energy: -149.551044 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -46.965 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: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -573.320718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.320718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675475 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.220 local terms energy: -147.747291 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -565.463358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.463358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.694612 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.002 local terms energy: -139.282271 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -570.080556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.273889 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.119 local terms energy: -142.006376 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -526.162709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.162709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.105681 (E_RNA) where: Base-Base interactions energy: -388.630 where: short stacking energy: -136.493 Base-Backbone interact. energy: -0.022 local terms energy: -138.453400 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -475.359743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.359743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.822296 (E_RNA) where: Base-Base interactions energy: -347.902 where: short stacking energy: -128.359 Base-Backbone interact. energy: 0.903 local terms energy: -134.823304 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -609.390913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.390913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.704591 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.007 local terms energy: -165.717007 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -50.457 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: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -594.467511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.467511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.876447 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.002 local terms energy: -157.732217 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.285 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -588.520489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.520489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.770629 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.001 local terms energy: -147.129190 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -587.364157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.364157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.856010 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.000 local terms energy: -154.817779 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -585.808065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.808065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.099044 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.043 local terms energy: -160.413429 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -578.446467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074063 (E_RNA) where: Base-Base interactions energy: -422.709 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.001 local terms energy: -156.363487 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -564.201397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.201397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818214 (E_RNA) where: Base-Base interactions energy: -415.885 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.169 local terms energy: -148.764077 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -556.978815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.978815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089189 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.009 local terms energy: -141.360272 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -478.506943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.506943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.772932 (E_RNA) where: Base-Base interactions energy: -361.180 where: short stacking energy: -138.379 Base-Backbone interact. energy: -0.572 local terms energy: -120.020517 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -36.721 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -509.147844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.147844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.409807 (E_RNA) where: Base-Base interactions energy: -388.711 where: short stacking energy: -142.053 Base-Backbone interact. energy: 0.748 local terms energy: -121.446936 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -39.852 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: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -611.712134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.712134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.835976 (E_RNA) where: Base-Base interactions energy: -445.877 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.157 local terms energy: -165.802084 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -596.754189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.754189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.844927 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -167.553 Base-Backbone interact. energy: 0.393 local terms energy: -160.852921 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -593.278995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625306 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.009 local terms energy: -156.529461 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -49.376 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: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -589.409410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.843369 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.046 local terms energy: -159.835242 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -578.300471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.300471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.800734 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.001 local terms energy: -154.255867 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -587.028778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.028778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.536504 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.001 local terms energy: -153.004025 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -560.005358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.081774 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.001 local terms energy: -149.426279 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -556.955607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.955607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.634476 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.018 local terms energy: -145.177740 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -489.006574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.006574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.638178 (E_RNA) where: Base-Base interactions energy: -365.812 where: short stacking energy: -134.082 Base-Backbone interact. energy: -0.846 local terms energy: -126.980750 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -33.412 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -530.633066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.633066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.942426 (E_RNA) where: Base-Base interactions energy: -409.700 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.654 local terms energy: -120.588389 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -609.155753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.155753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.231443 (E_RNA) where: Base-Base interactions energy: -447.611 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.002 local terms energy: -161.619183 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.287 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: 318 Temperature: 0.950000 Total energy: -593.704201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.704201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738821 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.020 local terms energy: -153.080601 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -48.249 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: 318 Temperature: 1.000000 Total energy: -598.789519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.789519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.844420 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.015 local terms energy: -157.156801 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -52.661 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: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -593.804514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.804514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.177365 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.001 local terms energy: -163.475022 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.375 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -578.521483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.521483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.021648 (E_RNA) where: Base-Base interactions energy: -422.348 where: short stacking energy: -162.851 Base-Backbone interact. energy: 0.419 local terms energy: -157.093253 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -581.717758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.717758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079797 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.006 local terms energy: -154.634410 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -569.423685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.423685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.020329 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.001 local terms energy: -146.983702 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -564.467321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.467321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.080438 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.035 local terms energy: -153.548199 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -46.934 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -537.585341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.585341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.027603 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.107 local terms energy: -130.824344 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -461.022362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.022362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.614904 (E_RNA) where: Base-Base interactions energy: -351.184 where: short stacking energy: -127.261 Base-Backbone interact. energy: 0.439 local terms energy: -113.869229 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -609.528457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.528457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.647989 (E_RNA) where: Base-Base interactions energy: -436.903 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.004 local terms energy: -172.740946 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -599.896084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.896084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045578 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.042 local terms energy: -159.006556 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.947 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: 319 Temperature: 1.000000 Total energy: -594.714673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.714673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.028334 (E_RNA) where: Base-Base interactions energy: -441.666 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.306 local terms energy: -153.056248 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -589.627291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.828303 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.044 local terms energy: -159.327090 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.722 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -581.002215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.002215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.356238 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.001 local terms energy: -153.994399 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -583.147958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.147958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.434925 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.239 local terms energy: -148.874594 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -578.172669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.172669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.514281 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.496 local terms energy: -152.191370 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -48.510 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: 319 Temperature: 1.250000 Total energy: -556.035943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.035943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712647 (E_RNA) where: Base-Base interactions energy: -412.087 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.004 local terms energy: -144.622356 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -48.928 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -537.503944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.503944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.087143 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.299 local terms energy: -132.364004 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -473.649876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.649876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.146025 (E_RNA) where: Base-Base interactions energy: -357.269 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.472 local terms energy: -121.405588 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -601.269007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.269007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.663224 (E_RNA) where: Base-Base interactions energy: -444.526 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.006 local terms energy: -157.131392 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.781 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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -603.434409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.434409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.551573 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.404 local terms energy: -163.972089 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -587.497698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017156 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.002 local terms energy: -151.081024 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.691 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -592.880978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.880978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992923 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.009 local terms energy: -156.497896 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -582.976918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.976918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.209619 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.124 local terms energy: -156.279431 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.932 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -571.500223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.500223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.962798 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.001 local terms energy: -157.565933 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -47.472 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -567.583364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.583364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957688 (E_RNA) where: Base-Base interactions energy: -416.490 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.009 local terms energy: -151.458754 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -567.185298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.185298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.602689 (E_RNA) where: Base-Base interactions energy: -418.177 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.004 local terms energy: -149.422111 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -478.688940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.688940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.857440 (E_RNA) where: Base-Base interactions energy: -362.536 where: short stacking energy: -132.086 Base-Backbone interact. energy: -0.109 local terms energy: -118.212503 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 2.169 (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: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -511.994279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.994279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.875546 (E_RNA) where: Base-Base interactions energy: -384.644 where: short stacking energy: -143.952 Base-Backbone interact. energy: -0.833 local terms energy: -127.398474 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -42.752 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -604.003769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.003769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.113586 (E_RNA) where: Base-Base interactions energy: -440.115 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.016 local terms energy: -163.982364 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -603.379236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.379236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.705580 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.239 local terms energy: -167.750044 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -599.941060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.941060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.277507 (E_RNA) where: Base-Base interactions energy: -442.618 where: short stacking energy: -170.325 Base-Backbone interact. energy: 0.560 local terms energy: -158.219392 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -52.436 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: 321 Temperature: 1.050000 Total energy: -596.879028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.879028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000325 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.591 local terms energy: -159.686357 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -49.536 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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -589.992365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.992365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155698 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.217 local terms energy: -153.605367 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -573.387787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.387787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.764537 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.239 local terms energy: -155.971936 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -571.752560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.752560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970243 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.206 local terms energy: -153.241163 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -558.693028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.693028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966446 (E_RNA) where: Base-Base interactions energy: -410.211 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.001 local terms energy: -148.754815 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.351 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: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -478.750218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.750218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.279033 (E_RNA) where: Base-Base interactions energy: -352.213 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.645 local terms energy: -127.420943 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -527.026776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.026776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.486363 (E_RNA) where: Base-Base interactions energy: -386.325 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.948 local terms energy: -140.213622 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -42.870 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: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -611.044501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.044501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.265528 (E_RNA) where: Base-Base interactions energy: -448.047 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.001 local terms energy: -163.217998 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -612.257078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.257078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.356883 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -172.064 Base-Backbone interact. energy: -0.024 local terms energy: -165.468762 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -49.648 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: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -600.261383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.261383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479826 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -174.164 Base-Backbone interact. energy: -0.001 local terms energy: -161.747668 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -581.323507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.323507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.531111 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -166.471 Base-Backbone interact. energy: 0.511 local terms energy: -153.698030 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -575.881796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.881796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.120026 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.478 local terms energy: -161.445279 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -570.643825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.643825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244145 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.002 local terms energy: -152.018796 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.933 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -568.366858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.366858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.797066 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.145 local terms energy: -142.090329 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -561.115764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.115764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.476398 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.004 local terms energy: -143.158728 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -48.462 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: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -528.640366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.640366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.320861 (E_RNA) where: Base-Base interactions energy: -401.094 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.115 local terms energy: -128.111714 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -42.829 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -454.897299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.897299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.343161 (E_RNA) where: Base-Base interactions energy: -331.607 where: short stacking energy: -125.661 Base-Backbone interact. energy: 0.404 local terms energy: -130.140385 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -600.611774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.611774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.755776 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.001 local terms energy: -156.314450 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.149 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.565923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.565923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795862 (E_RNA) where: Base-Base interactions energy: -440.703 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.001 local terms energy: -160.091843 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -594.867640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.867640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.285914 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.123 local terms energy: -159.428782 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -585.692899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.692899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.843316 (E_RNA) where: Base-Base interactions energy: -437.813 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.002 local terms energy: -148.028713 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -48.602 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: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -579.564441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.828168 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.002 local terms energy: -149.541955 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.104 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: 323 Temperature: 1.150000 Total energy: -582.902695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123337 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.126 local terms energy: -164.202869 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.221 (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: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -578.865795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.865795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123670 (E_RNA) where: Base-Base interactions energy: -431.098 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.123 local terms energy: -147.902510 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -542.650828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.650828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.954592 (E_RNA) where: Base-Base interactions energy: -398.308 where: short stacking energy: -145.396 Base-Backbone interact. energy: 0.319 local terms energy: -144.965650 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -563.082430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.082430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194861 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.580 local terms energy: -147.819465 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.213 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: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -463.034050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.034050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.648283 (E_RNA) where: Base-Base interactions energy: -356.972 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.471 local terms energy: -111.205023 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -34.547 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: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -610.208132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.208132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.762395 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.003 local terms energy: -165.343327 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -594.836744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.215386 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.004 local terms energy: -155.484116 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -48.840 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: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -597.980357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.575158 (E_RNA) where: Base-Base interactions energy: -439.767 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.001 local terms energy: -158.807285 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -584.843666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.843666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932487 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.006 local terms energy: -150.413054 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -588.245058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.633010 (E_RNA) where: Base-Base interactions energy: -426.072 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.002 local terms energy: -162.558962 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.532 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: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -575.823203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.360296 (E_RNA) where: Base-Base interactions energy: -421.815 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.001 local terms energy: -155.001187 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -569.081885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.081885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.579850 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.000 local terms energy: -147.348805 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -543.134682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.850073 (E_RNA) where: Base-Base interactions energy: -399.422 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.359 local terms energy: -144.069283 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -566.880165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.880165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.316289 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.002 local terms energy: -149.331720 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -468.895469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.895469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.802369 (E_RNA) where: Base-Base interactions energy: -358.336 where: short stacking energy: -127.343 Base-Backbone interact. energy: 0.110 local terms energy: -111.576077 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -31.200 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: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -616.067714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.067714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.194292 (E_RNA) where: Base-Base interactions energy: -446.257 where: short stacking energy: -174.258 Base-Backbone interact. energy: -0.001 local terms energy: -169.936107 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -52.132 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: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -596.997363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.997363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364777 (E_RNA) where: Base-Base interactions energy: -443.076 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.001 local terms energy: -154.288148 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.671 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: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -595.151964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.151964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475699 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.001 local terms energy: -163.236775 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -585.048659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.048659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.418512 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.000 local terms energy: -151.729189 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.267 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: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -579.387014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.873249 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.160 local terms energy: -153.809982 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -565.915075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.915075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.125277 (E_RNA) where: Base-Base interactions energy: -429.171 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.244 local terms energy: -139.615774 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -565.041353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.041353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.194746 (E_RNA) where: Base-Base interactions energy: -421.459 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.281 local terms energy: -143.454551 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -561.204076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.204076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.570048 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.055 local terms energy: -147.256136 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -46.277 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: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -525.069600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.069600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.338624 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.149 local terms energy: -118.101329 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -9.720 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -443.877350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.877350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.918176 (E_RNA) where: Base-Base interactions energy: -327.007 where: short stacking energy: -122.614 Base-Backbone interact. energy: 1.665 local terms energy: -122.577013 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -34.957 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: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -612.185108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.185108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533732 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -176.162 Base-Backbone interact. energy: -0.001 local terms energy: -164.852604 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -601.759406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.759406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.110443 (E_RNA) where: Base-Base interactions energy: -438.578 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.000 local terms energy: -163.841588 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -590.028625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.028625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427773 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.239 local terms energy: -154.463539 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -587.363775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100699 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.001 local terms energy: -163.066135 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -51.400 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: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -592.777958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.777958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.155997 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.001 local terms energy: -152.201823 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -564.421905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.601882 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.026 local terms energy: -152.168302 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -570.254366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.254366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703390 (E_RNA) where: Base-Base interactions energy: -418.842 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.280 local terms energy: -151.580495 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -557.222591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.670081 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.003 local terms energy: -146.284073 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -533.647808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.647808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.306535 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.457 local terms energy: -134.968189 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -459.793021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.793021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.499396 (E_RNA) where: Base-Base interactions energy: -346.799 where: short stacking energy: -132.826 Base-Backbone interact. energy: -0.093 local terms energy: -115.607679 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -35.102 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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -608.141519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.141519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.311480 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.001 local terms energy: -165.869720 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -600.796607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.796607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.032965 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.001 local terms energy: -163.054322 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -600.445841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767804 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.003 local terms energy: -157.671794 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -582.049103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.269156 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.279 local terms energy: -152.113014 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -45.979 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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -579.529209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.529209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881319 (E_RNA) where: Base-Base interactions energy: -436.574 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.000 local terms energy: -144.503212 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -574.279797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.987023 (E_RNA) where: Base-Base interactions energy: -428.169 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.001 local terms energy: -146.816735 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -557.220263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.430854 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.024 local terms energy: -143.349864 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -544.728360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.728360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011352 (E_RNA) where: Base-Base interactions energy: -402.024 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.272 local terms energy: -142.715227 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -43.501 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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -546.575721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.575721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.496515 (E_RNA) where: Base-Base interactions energy: -400.196 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.243 local terms energy: -147.057264 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -469.165019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.165019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.572743 (E_RNA) where: Base-Base interactions energy: -340.284 where: short stacking energy: -117.258 Base-Backbone interact. energy: -1.023 local terms energy: -129.266446 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -607.965405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.965405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.303190 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -160.389 Base-Backbone interact. energy: 0.053 local terms energy: -174.749507 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -610.357321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.357321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.425823 (E_RNA) where: Base-Base interactions energy: -442.414 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.001 local terms energy: -168.011010 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.194 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -592.560743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.560743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.675287 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.003 local terms energy: -152.702480 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -596.609617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.997060 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.043 local terms energy: -153.430536 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.345 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: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -586.729631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.877746 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -163.290 Base-Backbone interact. energy: 0.216 local terms energy: -159.784513 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -573.696936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.893434 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.024 local terms energy: -149.557260 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -48.193 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: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -537.805820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.805820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.474729 (E_RNA) where: Base-Base interactions energy: -403.065 where: short stacking energy: -150.644 Base-Backbone interact. energy: -0.595 local terms energy: -134.814709 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -43.421 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: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -550.951663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.951663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.677527 (E_RNA) where: Base-Base interactions energy: -415.820 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.021 local terms energy: -136.918379 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -547.624265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.238030 (E_RNA) where: Base-Base interactions energy: -406.385 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.005 local terms energy: -141.848088 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.664 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: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -470.724932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.724932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.988003 (E_RNA) where: Base-Base interactions energy: -353.511 where: short stacking energy: -125.118 Base-Backbone interact. energy: 4.172 local terms energy: -123.648689 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -615.671844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.671844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.716363 (E_RNA) where: Base-Base interactions energy: -448.749 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.001 local terms energy: -166.966934 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -610.759658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.759658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.048090 (E_RNA) where: Base-Base interactions energy: -443.858 where: short stacking energy: -174.886 Base-Backbone interact. energy: -0.003 local terms energy: -167.187078 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -49.487 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: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -588.655524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.655524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151921 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.000 local terms energy: -158.951465 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.339 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: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -591.067619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.067619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.155876 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.002 local terms energy: -157.181073 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.465 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: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -586.396336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.396336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.988014 (E_RNA) where: Base-Base interactions energy: -435.699 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.469 local terms energy: -151.381027 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -564.945979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.945979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.312049 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.002 local terms energy: -149.798265 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -528.295514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.295514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179185 (E_RNA) where: Base-Base interactions energy: -393.337 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.491 local terms energy: -135.350707 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -41.464 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: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -556.400558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.400558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.460959 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.010 local terms energy: -132.289971 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -536.903728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.903728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.318408 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.004 local terms energy: -137.989515 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -455.730495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.730495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.213757 (E_RNA) where: Base-Base interactions energy: -346.583 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.435 local terms energy: -113.195278 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -611.369700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.369700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.933015 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.001 local terms energy: -173.149786 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -51.972 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: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -609.498989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.498989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.687290 (E_RNA) where: Base-Base interactions energy: -446.281 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.000 local terms energy: -163.405787 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -592.663017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.663017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.087821 (E_RNA) where: Base-Base interactions energy: -438.272 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.001 local terms energy: -154.815345 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.677 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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -586.598514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.598514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.897176 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.003 local terms energy: -152.679117 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.569 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: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -584.307738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565460 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.002 local terms energy: -159.076427 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -52.180 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: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -573.714394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.714394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.048617 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.001 local terms energy: -149.501894 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -579.832289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.832289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.190407 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.008 local terms energy: -151.275016 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -511.361826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.361826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.333055 (E_RNA) where: Base-Base interactions energy: -373.389 where: short stacking energy: -141.919 Base-Backbone interact. energy: -0.165 local terms energy: -138.779151 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -549.009963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.009963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207049 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.002 local terms energy: -136.722337 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -437.837146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.837146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.470673 (E_RNA) where: Base-Base interactions energy: -333.811 where: short stacking energy: -117.370 Base-Backbone interact. energy: 3.159 local terms energy: -108.818802 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -28.272 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: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -614.104601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.104601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.272725 (E_RNA) where: Base-Base interactions energy: -448.992 where: short stacking energy: -174.020 Base-Backbone interact. energy: -0.001 local terms energy: -165.280044 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.721 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -593.493458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.493458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973160 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.001 local terms energy: -162.912993 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -600.909100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.363710 (E_RNA) where: Base-Base interactions energy: -439.787 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.000 local terms energy: -161.576092 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -596.157101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.157101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.489387 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.083 local terms energy: -160.124285 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -582.552768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912853 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.001 local terms energy: -155.082640 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -559.988587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.988587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.057323 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.212 local terms energy: -131.722491 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -574.217826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.518858 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.001 local terms energy: -153.926932 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -546.049002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.049002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.451697 (E_RNA) where: Base-Base interactions energy: -420.933 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.190 local terms energy: -125.329157 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -523.608084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.608084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.911054 (E_RNA) where: Base-Base interactions energy: -389.950 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.650 local terms energy: -133.310975 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -42.484 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: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -442.420976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.420976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.814112 (E_RNA) where: Base-Base interactions energy: -334.399 where: short stacking energy: -118.236 Base-Backbone interact. energy: 2.626 local terms energy: -113.040766 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -28.188 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -611.879045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.879045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.179509 (E_RNA) where: Base-Base interactions energy: -451.798 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.003 local terms energy: -160.378666 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -605.353138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.353138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.605501 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.003 local terms energy: -161.352725 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.605 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: 332 Temperature: 1.000000 Total energy: -601.768525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.034727 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.002 local terms energy: -168.145056 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -605.073297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.073297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.692723 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.580 local terms energy: -169.140522 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -49.512 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: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -574.181352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.181352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.287103 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.001 local terms energy: -152.332861 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -45.925 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: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -579.172025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.172025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430986 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -158.777 Base-Backbone interact. energy: 0.487 local terms energy: -154.479813 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -581.113338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.113338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.412555 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.001 local terms energy: -148.385140 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -550.200914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.200914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480219 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.516 local terms energy: -142.378556 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -535.010242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.605507 (E_RNA) where: Base-Base interactions energy: -392.631 where: short stacking energy: -145.030 Base-Backbone interact. energy: -0.614 local terms energy: -142.360979 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -43.932 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: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -437.791608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.791608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.325097 (E_RNA) where: Base-Base interactions energy: -323.882 where: short stacking energy: -113.857 Base-Backbone interact. energy: -0.870 local terms energy: -123.573662 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -607.267546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.267546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.575413 (E_RNA) where: Base-Base interactions energy: -447.832 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.002 local terms energy: -159.741501 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -611.588563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.588563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.088860 (E_RNA) where: Base-Base interactions energy: -446.384 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.001 local terms energy: -165.864874 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -601.654492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.654492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988004 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.001 local terms energy: -162.410829 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -48.748 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: 333 Temperature: 1.050000 Total energy: -589.076596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.076596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347097 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.001 local terms energy: -156.886431 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.536 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: 333 Temperature: 1.100000 Total energy: -575.693272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.693272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249053 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.631 local terms energy: -157.537293 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.107 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -577.283032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.476622 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.042 local terms energy: -151.591397 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -49.707 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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -579.184899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.702031 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.041 local terms energy: -154.834181 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -524.268212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.268212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.681968 (E_RNA) where: Base-Base interactions energy: -385.003 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.436 local terms energy: -139.243000 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -539.151794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.151794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.747380 (E_RNA) where: Base-Base interactions energy: -396.689 where: short stacking energy: -147.814 Base-Backbone interact. energy: -0.606 local terms energy: -142.452157 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -46.690 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: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -397.473219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.473219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.629170 (E_RNA) where: Base-Base interactions energy: -291.968 where: short stacking energy: -99.525 Base-Backbone interact. energy: 4.873 local terms energy: -116.534750 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -601.179362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.179362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417839 (E_RNA) where: Base-Base interactions energy: -438.349 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.245 local terms energy: -162.824094 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -603.900819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.140728 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.000 local terms energy: -169.981441 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -596.319356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.319356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.583072 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.239 local terms energy: -163.082705 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -49.577 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -593.854754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.854754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.948802 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.002 local terms energy: -158.710468 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -580.605084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.605084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.726685 (E_RNA) where: Base-Base interactions energy: -431.475 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.001 local terms energy: -149.250737 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.310 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: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -565.835536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.835536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.108021 (E_RNA) where: Base-Base interactions energy: -418.555 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.009 local terms energy: -147.997407 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -572.590894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.590894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.944630 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.292 local terms energy: -150.871432 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -541.075552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.075552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.518333 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.287 local terms energy: -128.362012 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -534.670675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.670675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.815811 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -153.559 Base-Backbone interact. energy: 0.048 local terms energy: -123.688082 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -45.753 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: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -378.169227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.169227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.510235 (E_RNA) where: Base-Base interactions energy: -281.597 where: short stacking energy: -103.434 Base-Backbone interact. energy: -0.614 local terms energy: -104.299238 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -605.913783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.913783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.244334 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.158 local terms energy: -165.739326 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -601.400466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.400466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.660068 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.707 local terms energy: -162.360581 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -50.453 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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -601.288594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.288594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.694193 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.001 local terms energy: -162.470722 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -593.403446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.403446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.599011 (E_RNA) where: Base-Base interactions energy: -433.525 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.281 local terms energy: -159.792691 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -580.970057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.970057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514707 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.049 local terms energy: -157.229314 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -584.480558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.480558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.699017 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.001 local terms energy: -157.008148 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -562.620223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.620223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.017493 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.502 local terms energy: -152.357343 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -542.549254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.549254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.881853 (E_RNA) where: Base-Base interactions energy: -408.005 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.007 local terms energy: -134.869536 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -546.120859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.120859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.407903 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.029 local terms energy: -131.314764 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -49.852 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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -369.569141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.569141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.160797 (E_RNA) where: Base-Base interactions energy: -267.330 where: short stacking energy: -98.916 Base-Backbone interact. energy: 1.318 local terms energy: -112.149190 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 8.592 (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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -606.103197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.103197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329496 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.001 local terms energy: -170.101546 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -600.610208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.610208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.846748 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.004 local terms energy: -159.997691 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.715 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -601.415289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.415289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916349 (E_RNA) where: Base-Base interactions energy: -438.803 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.003 local terms energy: -163.110751 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -591.519798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.519798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.858273 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.304 local terms energy: -164.745849 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -586.427289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.427289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983870 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.126 local terms energy: -157.764393 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -581.598397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.036334 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.004 local terms energy: -154.974005 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -50.947 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: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -550.208105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.208105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.422998 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.297 local terms energy: -145.084137 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -540.046816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.046816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021832 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.132 local terms energy: -134.698442 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -554.623280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.937791 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.653 local terms energy: -153.626892 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -48.351 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -388.458371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.458371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.945976 (E_RNA) where: Base-Base interactions energy: -285.510 where: short stacking energy: -114.914 Base-Backbone interact. energy: 1.427 local terms energy: -115.862982 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 11.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -610.843761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.843761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.084964 (E_RNA) where: Base-Base interactions energy: -447.916 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.001 local terms energy: -164.101532 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -599.191817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.191817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.505027 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.002 local terms energy: -166.130812 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -601.674692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.674692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.242025 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.042 local terms energy: -168.261856 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -587.535982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.535982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.886575 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -165.067 Base-Backbone interact. energy: 0.464 local terms energy: -159.501068 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -589.048818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.451571 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.008 local terms energy: -159.062069 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -577.116525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.547157 (E_RNA) where: Base-Base interactions energy: -418.375 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.043 local terms energy: -159.129382 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.131 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: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -550.053990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.053990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.362588 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.247 local terms energy: -146.374128 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -46.180 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: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -535.684273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.684273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.950776 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.024 local terms energy: -133.248045 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -541.795435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.795435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.479965 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.798 local terms energy: -136.577415 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -47.497 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: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -382.672232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.672232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.543048 (E_RNA) where: Base-Base interactions energy: -284.673 where: short stacking energy: -112.099 Base-Backbone interact. energy: 2.490 local terms energy: -117.360021 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 16.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -605.440845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.440845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.746832 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.000 local terms energy: -172.581339 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -593.520744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.520744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.692369 (E_RNA) where: Base-Base interactions energy: -441.841 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.006 local terms energy: -152.901414 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -603.227761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.227761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.486143 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.001 local terms energy: -165.023149 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -590.035485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821308 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.003 local terms energy: -156.392174 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -591.817785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.940821 (E_RNA) where: Base-Base interactions energy: -430.814 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.001 local terms energy: -161.125999 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -580.614257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858255 (E_RNA) where: Base-Base interactions energy: -423.499 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.006 local terms energy: -157.353873 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -536.182216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.182216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.107451 (E_RNA) where: Base-Base interactions energy: -388.402 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.049 local terms energy: -148.655871 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -530.652697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.652697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.995678 (E_RNA) where: Base-Base interactions energy: -403.162 where: short stacking energy: -147.109 Base-Backbone interact. energy: 2.498 local terms energy: -130.331726 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -547.329130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.329130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884731 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.001 local terms energy: -132.856058 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.556 (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: 338 Temperature: 1.350000 Total energy: -372.307717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.307717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.714737 (E_RNA) where: Base-Base interactions energy: -302.018 where: short stacking energy: -97.127 Base-Backbone interact. energy: 11.646 local terms energy: -95.726834 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -2.439 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -613.260997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.260997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.548515 (E_RNA) where: Base-Base interactions energy: -449.336 where: short stacking energy: -178.203 Base-Backbone interact. energy: -0.123 local terms energy: -164.402993 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -595.979658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.979658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.165976 (E_RNA) where: Base-Base interactions energy: -431.571 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.122 local terms energy: -164.473258 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.547 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -601.671942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.671942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.791350 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.000 local terms energy: -165.946228 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -591.144193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.144193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406541 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.001 local terms energy: -154.816525 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -572.679866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.679866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.997366 (E_RNA) where: Base-Base interactions energy: -416.796 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.009 local terms energy: -156.191882 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -49.663 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -580.142861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.142861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.469824 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.165 local terms energy: -150.838449 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -47.029 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: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -545.978534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.978534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197750 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.007 local terms energy: -132.627199 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -40.373 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: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -555.793026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.793026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.854479 (E_RNA) where: Base-Base interactions energy: -415.095 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.000 local terms energy: -140.759051 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -47.862 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -542.995109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.995109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.696514 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -158.490 Base-Backbone interact. energy: 0.028 local terms energy: -135.386170 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -369.902856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.902856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.318641 (E_RNA) where: Base-Base interactions energy: -295.780 where: short stacking energy: -108.670 Base-Backbone interact. energy: 5.737 local terms energy: -91.275784 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -609.905940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.905940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.128995 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.001 local terms energy: -168.071435 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -604.059212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.059212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221024 (E_RNA) where: Base-Base interactions energy: -446.420 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.002 local terms energy: -157.799796 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -48.081 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: 340 Temperature: 1.000000 Total energy: -597.954476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.954476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.225236 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.001 local terms energy: -164.888527 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.125 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: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -593.864090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.864090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.160988 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.003 local terms energy: -156.108683 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.473 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: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -580.012625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.012625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278913 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.001 local terms energy: -153.312017 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -579.172180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.172180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956893 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.041 local terms energy: -151.843413 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -568.959294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237307 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.642 local terms energy: -159.573401 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -533.041409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.041409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.179573 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.160 local terms energy: -133.891984 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -551.971024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.971024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.600552 (E_RNA) where: Base-Base interactions energy: -406.190 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.026 local terms energy: -146.384557 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -327.309232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.309232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.395084 (E_RNA) where: Base-Base interactions energy: -244.230 where: short stacking energy: -92.379 Base-Backbone interact. energy: -1.058 local terms energy: -99.615693 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 17.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -600.053788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.387280 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.122 local terms energy: -163.955348 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -50.031 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: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -605.137072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.467455 (E_RNA) where: Base-Base interactions energy: -442.468 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.002 local terms energy: -162.997066 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -597.401340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.401340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.584128 (E_RNA) where: Base-Base interactions energy: -440.057 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.007 local terms energy: -157.520553 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -593.876034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.876034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051021 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.001 local terms energy: -159.064437 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -575.632149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.632149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778500 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.520 local terms energy: -146.000366 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.543 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -574.814613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.814613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991077 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.050 local terms energy: -145.267733 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -565.202815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.202815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.606227 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.001 local terms energy: -154.791242 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -49.340 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -565.676966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.676966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.964244 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.016 local terms energy: -154.758151 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -528.458257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.458257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.892397 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.025 local terms energy: -131.399228 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -369.703097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.703097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.424433 (E_RNA) where: Base-Base interactions energy: -270.126 where: short stacking energy: -103.585 Base-Backbone interact. energy: -1.563 local terms energy: -111.426817 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -611.066549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.066549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.129602 (E_RNA) where: Base-Base interactions energy: -442.804 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.001 local terms energy: -168.801426 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -593.189368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.189368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.765037 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.007 local terms energy: -163.804970 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -597.541774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.637099 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.004 local terms energy: -160.009344 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -593.088382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.088382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458372 (E_RNA) where: Base-Base interactions energy: -431.716 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.001 local terms energy: -161.741153 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -49.115 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -580.168616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.455242 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.001 local terms energy: -153.556110 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -573.363357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.253839 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -162.873 Base-Backbone interact. energy: 0.302 local terms energy: -156.205806 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -574.505344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.505344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111227 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.004 local terms energy: -163.657927 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -567.369869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.369869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.990439 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.592 local terms energy: -157.024456 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -555.170745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.170745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.498998 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.002 local terms energy: -134.214004 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -46.160 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: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -374.603398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.603398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.144067 (E_RNA) where: Base-Base interactions energy: -280.921 where: short stacking energy: -101.634 Base-Backbone interact. energy: 2.110 local terms energy: -111.332622 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 15.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -614.360266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.360266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.495171 (E_RNA) where: Base-Base interactions energy: -440.613 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.001 local terms energy: -174.774910 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -598.790331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.790331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.934631 (E_RNA) where: Base-Base interactions energy: -442.247 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.001 local terms energy: -156.687348 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -601.843382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.843382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114116 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.004 local terms energy: -157.817087 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -50.719 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -595.603243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.603243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.875492 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.000 local terms energy: -162.467239 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -580.641872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.641872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.746209 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -165.036 Base-Backbone interact. energy: 0.592 local terms energy: -152.299680 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -575.130930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.130930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249890 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -163.468 Base-Backbone interact. energy: 0.698 local terms energy: -146.665673 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -568.774079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.774079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.196120 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.177 local terms energy: -144.515951 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -560.729137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.231513 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.091 local terms energy: -142.737614 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -49.272 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: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -548.709165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.709165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.517979 (E_RNA) where: Base-Base interactions energy: -410.791 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.123 local terms energy: -138.604372 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -366.227567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.227567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.522699 (E_RNA) where: Base-Base interactions energy: -265.457 where: short stacking energy: -97.981 Base-Backbone interact. energy: -1.362 local terms energy: -108.703578 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 9.295 (S_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: -609.602160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.602160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.851330 (E_RNA) where: Base-Base interactions energy: -442.806 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.001 local terms energy: -167.044475 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.101 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: 344 Temperature: 0.950000 Total energy: -595.205069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.205069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.472280 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.001 local terms energy: -160.535438 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -598.003288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.003288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715923 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.575 local terms energy: -162.733784 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -594.450559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.450559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568053 (E_RNA) where: Base-Base interactions energy: -444.096 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.002 local terms energy: -150.470199 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -48.716 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: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -577.518733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.518733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.883914 (E_RNA) where: Base-Base interactions energy: -424.038 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.216 local terms energy: -154.529957 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -559.129988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.129988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462297 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.008 local terms energy: -138.327151 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -571.196282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.196282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.468179 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.043 local terms energy: -146.889362 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -555.666507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.666507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.002025 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.063 local terms energy: -143.555780 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.529 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -543.545362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.545362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.093352 (E_RNA) where: Base-Base interactions energy: -408.939 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.043 local terms energy: -135.111353 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -45.116 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: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -380.387717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.387717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.394387 (E_RNA) where: Base-Base interactions energy: -280.311 where: short stacking energy: -91.858 Base-Backbone interact. energy: 0.119 local terms energy: -105.202713 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -603.928658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.928658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313576 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.013 local terms energy: -171.567045 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -598.345180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.345180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.604408 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.041 local terms energy: -160.896504 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -591.316436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.316436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.375277 (E_RNA) where: Base-Base interactions energy: -434.911 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.123 local terms energy: -156.341014 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.185 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -591.041433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.041433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.497294 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.239 local terms energy: -161.799125 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -580.828126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.828126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.160451 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.008 local terms energy: -152.473605 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -562.585419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.585419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.976016 (E_RNA) where: Base-Base interactions energy: -418.690 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.041 local terms energy: -144.244926 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -573.780492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.780492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.248589 (E_RNA) where: Base-Base interactions energy: -421.695 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.014 local terms energy: -152.539818 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -549.178315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.178315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.676352 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.075 local terms energy: -137.392161 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -551.179770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.179770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.319806 (E_RNA) where: Base-Base interactions energy: -403.344 where: short stacking energy: -155.858 Base-Backbone interact. energy: 0.147 local terms energy: -148.122787 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -46.709 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -403.388452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.388452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.517536 (E_RNA) where: Base-Base interactions energy: -294.499 where: short stacking energy: -102.640 Base-Backbone interact. energy: 1.828 local terms energy: -115.846955 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -603.561459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.561459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.787834 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.004 local terms energy: -163.757811 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.822 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -608.887613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.887613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.911782 (E_RNA) where: Base-Base interactions energy: -445.531 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.001 local terms energy: -163.379386 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -598.447767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.447767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.700219 (E_RNA) where: Base-Base interactions energy: -440.891 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.001 local terms energy: -157.807799 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -580.476249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.019579 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.004 local terms energy: -159.800033 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.591 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: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -589.474311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.474311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.940545 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.000 local terms energy: -157.378898 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -51.476 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: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -567.127856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.127856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315918 (E_RNA) where: Base-Base interactions energy: -415.977 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.017 local terms energy: -151.321769 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -573.122714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439907 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.003 local terms energy: -150.842151 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -538.928216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.928216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.179584 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.017 local terms energy: -152.209827 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -46.924 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: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -551.140855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.140855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.770206 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.127 local terms energy: -136.597119 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -377.234144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.234144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.409835 (E_RNA) where: Base-Base interactions energy: -276.644 where: short stacking energy: -102.753 Base-Backbone interact. energy: -0.115 local terms energy: -107.651229 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 7.176 (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: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -596.551025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.551025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.811090 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.126 local terms energy: -157.253341 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -599.296626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.296626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.399778 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.004 local terms energy: -157.892248 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -598.700084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.700084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.940194 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -165.130033 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -596.303076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.573981 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.211 local terms energy: -161.357471 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.639 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: 347 Temperature: 1.100000 Total energy: -582.110065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246695 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.003 local terms energy: -155.084404 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -570.256246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.256246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.732289 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.053 local terms energy: -155.996116 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -566.660295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.660295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898757 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.000 local terms energy: -145.835080 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -546.233076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.233076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.836037 (E_RNA) where: Base-Base interactions energy: -405.726 where: short stacking energy: -156.340 Base-Backbone interact. energy: 0.592 local terms energy: -142.134137 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -524.156901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.156901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.993377 (E_RNA) where: Base-Base interactions energy: -391.169 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.213 local terms energy: -133.610647 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -47.373 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: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -396.907550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.907550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.055251 (E_RNA) where: Base-Base interactions energy: -308.535 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.407 local terms energy: -96.112360 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 8.148 (S_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: 348 Temperature: 0.900000 Total energy: -608.027857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.027857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.109118 (E_RNA) where: Base-Base interactions energy: -451.324 where: short stacking energy: -176.666 Base-Backbone interact. energy: -0.241 local terms energy: -156.544835 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -596.392315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.554558 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.018 local terms energy: -163.899995 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -47.638 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: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -601.194487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.194487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.322467 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.000 local terms energy: -160.011479 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -599.377574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.377574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.545777 (E_RNA) where: Base-Base interactions energy: -437.058 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.041 local terms energy: -162.654890 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -580.999580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.999580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339475 (E_RNA) where: Base-Base interactions energy: -432.947 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.123 local terms energy: -148.269572 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -566.273605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.273605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.433008 (E_RNA) where: Base-Base interactions energy: -423.590 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.001 local terms energy: -142.960715 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -572.874568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.874568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.638252 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.001 local terms energy: -150.715878 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -550.593940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.593940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.109881 (E_RNA) where: Base-Base interactions energy: -414.097 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.071 local terms energy: -136.942214 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -510.258434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.258434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.831149 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.098 local terms energy: -124.032063 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -396.241298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.241298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.848276 (E_RNA) where: Base-Base interactions energy: -308.364 where: short stacking energy: -110.695 Base-Backbone interact. energy: 1.383 local terms energy: -97.866898 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -605.435333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.435333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.603855 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.291 local terms energy: -168.877417 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -600.870311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.870311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.193478 (E_RNA) where: Base-Base interactions energy: -436.852 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.470238 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.323 (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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -594.990155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.990155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.328928 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.156 local terms energy: -157.822498 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.542 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -589.498110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.498110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952930 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.001 local terms energy: -167.978908 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -582.579668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.579668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718292 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.284 local terms energy: -156.098054 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -576.992128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443020 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.578 local terms energy: -159.283552 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.468 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: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -571.143977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.143977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.406920 (E_RNA) where: Base-Base interactions energy: -432.845 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.240 local terms energy: -138.322062 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.180 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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -530.444000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.444000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.001632 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.004 local terms energy: -125.143975 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -550.481113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.481113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.838970 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -146.285 Base-Backbone interact. energy: -0.077 local terms energy: -145.150630 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -403.274901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.274901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.211518 (E_RNA) where: Base-Base interactions energy: -300.911 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.520 local terms energy: -110.780023 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 8.937 (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: 350 Temperature: 0.900000 Total energy: -605.941778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.941778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.130702 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.042 local terms energy: -161.383010 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.472 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: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -599.626218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.694610 (E_RNA) where: Base-Base interactions energy: -434.689 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.008 local terms energy: -165.575613 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -592.643183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.643183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.923633 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.005 local terms energy: -162.551174 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -589.540478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.540478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.728251 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.003 local terms energy: -161.223103 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -50.604 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -579.833034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461538 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.240 local terms energy: -162.398068 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -580.275465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.486030 (E_RNA) where: Base-Base interactions energy: -426.073 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.001 local terms energy: -154.412501 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -543.952554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.952554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.608053 (E_RNA) where: Base-Base interactions energy: -403.527 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.019 local terms energy: -141.061392 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -573.273292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612828 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.001 local terms energy: -160.148092 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -544.903114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.903114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.205905 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.049 local terms energy: -130.643961 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -357.647365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.647365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.544362 (E_RNA) where: Base-Base interactions energy: -270.839 where: short stacking energy: -103.417 Base-Backbone interact. energy: 0.738 local terms energy: -100.443470 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 12.897 (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: 351 Temperature: 0.900000 Total energy: -612.122208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.122208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.487678 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.173 local terms energy: -175.300335 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -597.464060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.464060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.615666 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.478 local terms energy: -166.524405 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -601.335672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.335672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.461398 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.001 local terms energy: -161.520761 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -586.476934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749035 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.003 local terms energy: -161.560111 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -580.782896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.782896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.974579 (E_RNA) where: Base-Base interactions energy: -422.819 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.290 local terms energy: -157.865214 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -558.715897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.715897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.391882 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.002 local terms energy: -143.787199 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -559.754010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.754010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075740 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.017 local terms energy: -142.554652 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -49.440 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: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -564.233897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.233897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539977 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -163.550 Base-Backbone interact. energy: 0.262 local terms energy: -146.982155 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -49.876 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -541.572764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.572764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.253125 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.003 local terms energy: -137.716773 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.258 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: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -392.830965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.830965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.219205 (E_RNA) where: Base-Base interactions energy: -290.956 where: short stacking energy: -102.200 Base-Backbone interact. energy: 2.772 local terms energy: -112.035589 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -612.247369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.247369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.479577 (E_RNA) where: Base-Base interactions energy: -442.038 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.001 local terms energy: -170.983348 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -593.903245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.903245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128634 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.043 local terms energy: -156.292448 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -603.013229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.013229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.216397 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.000 local terms energy: -163.355734 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -48.222 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -584.052330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.052330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.311489 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.001 local terms energy: -143.345754 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -575.119414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.119414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247931 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.165 local terms energy: -153.841262 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -568.327152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.156188 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.280 local terms energy: -144.721006 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -45.661 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: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -568.106565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.106565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477552 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.002 local terms energy: -152.476363 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -560.112791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.532573 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -159.366 Base-Backbone interact. energy: 0.402 local terms energy: -148.923865 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -551.525055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.525055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.789283 (E_RNA) where: Base-Base interactions energy: -420.933 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.010 local terms energy: -130.846162 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -381.348285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.348285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.325033 (E_RNA) where: Base-Base interactions energy: -286.034 where: short stacking energy: -105.411 Base-Backbone interact. energy: -0.511 local terms energy: -107.779754 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 12.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -608.580062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.580062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.852813 (E_RNA) where: Base-Base interactions energy: -442.505 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.000 local terms energy: -168.571388 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -601.158952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.158952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226480 (E_RNA) where: Base-Base interactions energy: -445.807 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.477 local terms energy: -155.292117 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -593.797472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.797472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011779 (E_RNA) where: Base-Base interactions energy: -431.755 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.007 local terms energy: -162.249763 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.243 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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -590.296928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.296928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434393 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.212 local terms energy: -153.502719 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -586.627433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.779031 (E_RNA) where: Base-Base interactions energy: -422.702 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.238 local terms energy: -163.838605 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.449 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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -576.703985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.703985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.975053 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.576 local terms energy: -148.803863 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -556.843445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.087935 (E_RNA) where: Base-Base interactions energy: -407.029 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.002 local terms energy: -150.057143 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -552.300495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.300495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.956680 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.006 local terms energy: -143.543482 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -550.785452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.785452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.091788 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.013 local terms energy: -144.571401 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -50.392 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: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -378.717257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.717257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.715435 (E_RNA) where: Base-Base interactions energy: -272.048 where: short stacking energy: -107.188 Base-Backbone interact. energy: -1.067 local terms energy: -128.600402 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 22.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -609.848355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.848355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.051223 (E_RNA) where: Base-Base interactions energy: -436.964 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.122 local terms energy: -173.718892 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -601.744602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.131427 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.001 local terms energy: -167.964814 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -602.402139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.402139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783693 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.227 local terms energy: -165.628413 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -593.252533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.030569 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.283 local terms energy: -156.546737 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -590.103946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.103946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.432877 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.003 local terms energy: -157.030441 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -50.229 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: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -567.494865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.494865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.559894 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.003 local terms energy: -151.382930 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -45.541 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: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -575.504431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.504431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.042809 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.126 local terms energy: -156.824475 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -549.661842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.661842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.165851 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.024 local terms energy: -132.863339 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -546.628825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.628825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343698 (E_RNA) where: Base-Base interactions energy: -407.590 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.004 local terms energy: -139.750303 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -376.410840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.410840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.991543 (E_RNA) where: Base-Base interactions energy: -278.684 where: short stacking energy: -108.626 Base-Backbone interact. energy: 0.127 local terms energy: -112.434322 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 14.581 (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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -608.289268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.289268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.783302 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.042 local terms energy: -169.631544 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -601.648352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.648352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.825591 (E_RNA) where: Base-Base interactions energy: -446.539 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.293 local terms energy: -154.993618 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.715 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: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -598.450585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.733178 (E_RNA) where: Base-Base interactions energy: -450.005 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.007 local terms energy: -148.721366 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -50.127 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: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -594.060412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.060412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241945 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.002 local terms energy: -154.699803 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -583.739651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.359890 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.167 local terms energy: -155.849664 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -564.210214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.210214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328075 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.042 local terms energy: -141.742342 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -556.768822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.768822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128006 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.591 local terms energy: -155.511128 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -555.794080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.794080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.902275 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.010 local terms energy: -136.153405 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -46.828 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -552.572383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.572383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.023897 (E_RNA) where: Base-Base interactions energy: -415.623 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.001 local terms energy: -137.399581 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -387.294909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.294909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.444964 (E_RNA) where: Base-Base interactions energy: -280.605 where: short stacking energy: -104.339 Base-Backbone interact. energy: 1.299 local terms energy: -115.139181 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 7.150 (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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -603.271596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.271596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.877904 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.001 local terms energy: -164.123446 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -604.983890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.983890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.379503 (E_RNA) where: Base-Base interactions energy: -445.594 where: short stacking energy: -176.988 Base-Backbone interact. energy: -0.043 local terms energy: -159.742437 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -599.102029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286996 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.001 local terms energy: -162.664819 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -588.668878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.668878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.976052 (E_RNA) where: Base-Base interactions energy: -442.709 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.002 local terms energy: -146.264685 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -582.604383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.604383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.351946 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.339 local terms energy: -147.748526 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -581.917619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.917619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.307801 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.288 local terms energy: -151.965713 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.297 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: 356 Temperature: 1.200000 Total energy: -552.091452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.091452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.256069 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.292 local terms energy: -140.021074 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -46.435 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: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -558.883486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.883486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.274252 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.004 local terms energy: -147.100320 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -550.862858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.862858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.158241 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.002 local terms energy: -130.580439 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -363.597760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.597760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.309248 (E_RNA) where: Base-Base interactions energy: -264.390 where: short stacking energy: -91.401 Base-Backbone interact. energy: 0.176 local terms energy: -114.095843 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 14.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -607.656247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.656247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.755121 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.001 local terms energy: -162.718098 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -603.104819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.104819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274047 (E_RNA) where: Base-Base interactions energy: -435.779 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.001 local terms energy: -167.975008 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -602.383801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.383801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.889785 (E_RNA) where: Base-Base interactions energy: -436.617 where: short stacking energy: -174.819 Base-Backbone interact. energy: -0.001 local terms energy: -166.506701 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -580.244815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.645315 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.002 local terms energy: -152.835391 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -51.589 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: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -577.997926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263639 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.002 local terms energy: -152.275532 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -560.452662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.452662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.683875 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.019 local terms energy: -149.287756 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -47.294 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -570.967221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.967221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.235335 (E_RNA) where: Base-Base interactions energy: -414.094 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.001 local terms energy: -157.140160 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -51.571 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -551.093235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.093235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.235131 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.280 local terms energy: -141.407118 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -559.746215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191381 (E_RNA) where: Base-Base interactions energy: -422.513 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.520 local terms energy: -137.157398 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -46.178 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: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -368.876624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.876624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.458968 (E_RNA) where: Base-Base interactions energy: -261.810 where: short stacking energy: -95.861 Base-Backbone interact. energy: -1.456 local terms energy: -119.192966 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 13.582 (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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -608.586963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.586963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.633675 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.127 local terms energy: -167.438811 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -601.573491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.573491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.625661 (E_RNA) where: Base-Base interactions energy: -446.883 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.002 local terms energy: -154.740608 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -605.429140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.429140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.844601 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.001 local terms energy: -172.338006 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -590.441861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.441861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.927177 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.005 local terms energy: -159.738342 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -50.228 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -580.041204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.335661 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.001 local terms energy: -153.741636 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -574.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.893832 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.006 local terms energy: -153.692377 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -48.892 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: 358 Temperature: 1.200000 Total energy: -577.562902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692217 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.001 local terms energy: -140.931008 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -549.882669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.882669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.064643 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.018 local terms energy: -135.625219 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -544.301078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.301078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.699331 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.001 local terms energy: -145.096307 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -363.923450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.923450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.247145 (E_RNA) where: Base-Base interactions energy: -261.387 where: short stacking energy: -83.055 Base-Backbone interact. energy: -0.234 local terms energy: -108.626308 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -604.697902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.697902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.095118 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.006 local terms energy: -164.162696 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -607.588326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.588326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.756010 (E_RNA) where: Base-Base interactions energy: -443.559 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.001 local terms energy: -164.195889 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -603.479060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.479060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.693197 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.000 local terms energy: -159.285873 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -48.685 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -583.032451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.032451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.106174 (E_RNA) where: Base-Base interactions energy: -443.436 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.005 local terms energy: -140.084210 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -585.750054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.926521 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.004 local terms energy: -153.326829 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -577.819289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.049433 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.003 local terms energy: -145.873533 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -563.605792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.605792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.031847 (E_RNA) where: Base-Base interactions energy: -414.287 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.004 local terms energy: -149.740747 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -556.025494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.025494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.276725 (E_RNA) where: Base-Base interactions energy: -416.184 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.005 local terms energy: -140.088311 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -46.857 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -545.096526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.096526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.443472 (E_RNA) where: Base-Base interactions energy: -404.394 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.014 local terms energy: -142.035437 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -364.260533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.260533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.029183 (E_RNA) where: Base-Base interactions energy: -258.379 where: short stacking energy: -99.336 Base-Backbone interact. energy: -0.355 local terms energy: -119.294580 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 13.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -611.497942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.497942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.778891 (E_RNA) where: Base-Base interactions energy: -444.884 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.001 local terms energy: -166.894641 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.344 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -601.047275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.047275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.255800 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.292 local terms energy: -161.276207 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -47.699 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: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -594.386959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.386959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726884 (E_RNA) where: Base-Base interactions energy: -437.239 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.244 local terms energy: -157.244499 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -50.169 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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -590.509958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.509958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.764490 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.004 local terms energy: -157.206461 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -582.976085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.976085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220910 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.280 local terms energy: -155.928490 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -578.764582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130389 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.004 local terms energy: -157.687605 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -551.413681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.413681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.957438 (E_RNA) where: Base-Base interactions energy: -414.049 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.001 local terms energy: -137.907994 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -49.059 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -544.795228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.795228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.862141 (E_RNA) where: Base-Base interactions energy: -411.961 where: short stacking energy: -157.459 Base-Backbone interact. energy: 0.589 local terms energy: -134.490133 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -45.661 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -551.487593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.339946 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.003 local terms energy: -143.738892 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -49.725 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: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -364.418287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.418287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.381979 (E_RNA) where: Base-Base interactions energy: -272.733 where: short stacking energy: -99.563 Base-Backbone interact. energy: 1.486 local terms energy: -104.135594 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 10.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -606.341989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.341989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.551374 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.001 local terms energy: -164.161547 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -49.400 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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -597.545268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.545268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.811487 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.090 local terms energy: -160.826501 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -51.796 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -598.605284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.605284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.940134 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.001 local terms energy: -161.285974 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -598.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.397064 (E_RNA) where: Base-Base interactions energy: -447.677 where: short stacking energy: -175.009 Base-Backbone interact. energy: -0.001 local terms energy: -150.719396 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -581.844624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.844624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453553 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.002 local terms energy: -158.097999 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -47.893 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: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -564.279482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.279482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.564288 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.003 local terms energy: -151.056150 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -568.319389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.444325 (E_RNA) where: Base-Base interactions energy: -420.593 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.008 local terms energy: -147.842766 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -560.838345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223390 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.003 local terms energy: -147.536593 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -548.563952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.563952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.258657 (E_RNA) where: Base-Base interactions energy: -415.009 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.039 local terms energy: -134.211072 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -344.687631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.687631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.642437 (E_RNA) where: Base-Base interactions energy: -259.218 where: short stacking energy: -88.025 Base-Backbone interact. energy: -0.251 local terms energy: -95.174346 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 9.955 (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: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -604.929725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.929725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.051201 (E_RNA) where: Base-Base interactions energy: -441.593 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.001 local terms energy: -163.457054 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.403 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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -597.934956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.395834 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.003 local terms energy: -161.758886 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -596.755719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.755719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.118041 (E_RNA) where: Base-Base interactions energy: -433.782 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.001 local terms energy: -163.334811 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -595.704173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.704173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.955253 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.002 local terms energy: -159.588282 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -585.682451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129544 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.031 local terms energy: -158.554323 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -52.033 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: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -582.462526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.646401 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.042 local terms energy: -146.325153 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.973 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: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -570.585522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.585522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.421439 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.005 local terms energy: -139.128820 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -47.044 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -568.790335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.122229 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.016 local terms energy: -146.684205 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -548.223163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.223163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.801262 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.060 local terms energy: -136.517038 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -411.906859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.906859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.687256 (E_RNA) where: Base-Base interactions energy: -293.527 where: short stacking energy: -108.650 Base-Backbone interact. energy: -1.597 local terms energy: -123.563235 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -603.732597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.756594 (E_RNA) where: Base-Base interactions energy: -434.431 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.001 local terms energy: -169.324247 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -601.436835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.436835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.034356 (E_RNA) where: Base-Base interactions energy: -441.509 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.005 local terms energy: -160.521264 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.688 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: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -592.429906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.429906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.738758 (E_RNA) where: Base-Base interactions energy: -432.708 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.008 local terms energy: -160.022148 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.459 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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -586.685833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.140012 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -165.044 Base-Backbone interact. energy: 0.286 local terms energy: -154.947684 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -583.420777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.420777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.572520 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.002 local terms energy: -163.022436 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.485 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -578.253582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406264 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.001 local terms energy: -154.853602 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -49.995 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: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -578.916395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.916395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.025361 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.044 local terms energy: -145.200103 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -50.631 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -546.695639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.695639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.853659 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.005 local terms energy: -135.907601 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -555.891845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.891845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.028916 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.001 local terms energy: -144.930795 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.084 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: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -396.862786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.862786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.778496 (E_RNA) where: Base-Base interactions energy: -290.566 where: short stacking energy: -100.013 Base-Backbone interact. energy: -1.182 local terms energy: -111.030427 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -20.041 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: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -609.302585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.302585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.348201 (E_RNA) where: Base-Base interactions energy: -445.900 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.001 local terms energy: -163.446357 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -600.419802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.419802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.506805 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.002 local terms energy: -156.990476 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -49.989 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -602.556062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.829291 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.002 local terms energy: -164.728391 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.132 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: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -589.956641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.956641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.101434 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.672 local terms energy: -159.020190 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -572.827752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.827752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429655 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.401 local terms energy: -154.514118 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -581.649657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.649657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812761 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.015 local terms energy: -151.253707 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.813 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: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -557.998450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.998450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.572546 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.283 local terms energy: -151.939298 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -554.212624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.212624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.537936 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.012 local terms energy: -135.649757 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -48.815 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: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -561.506307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.835256 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.000 local terms energy: -142.959363 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -46.633 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: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -399.884341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.117627 (E_RNA) where: Base-Base interactions energy: -299.915 where: short stacking energy: -96.385 Base-Backbone interact. energy: 2.598 local terms energy: -107.800253 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -601.711276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.711276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.053276 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.004 local terms energy: -166.029635 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -46.678 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -609.702163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.702163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.803741 (E_RNA) where: Base-Base interactions energy: -448.838 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.281 local terms energy: -160.685318 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -50.064 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: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -593.876722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.876722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.101923 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.003 local terms energy: -167.088343 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -590.921531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.113391 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.001 local terms energy: -159.931768 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.181 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: 365 Temperature: 1.100000 Total energy: -590.637273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.637273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.729921 (E_RNA) where: Base-Base interactions energy: -434.124 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.002 local terms energy: -156.603768 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -561.220971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.220971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.590037 (E_RNA) where: Base-Base interactions energy: -419.180 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.054 local terms energy: -142.355236 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -573.712157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.712157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.007019 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.412 local terms energy: -152.305662 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -49.065 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: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -562.608736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.608736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756728 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.002 local terms energy: -150.992840 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -535.489180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.489180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.701479 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.021 local terms energy: -123.603003 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -365.614904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.614904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.096780 (E_RNA) where: Base-Base interactions energy: -268.543 where: short stacking energy: -106.368 Base-Backbone interact. energy: 0.329 local terms energy: -113.882765 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 16.482 (S_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: 366 Temperature: 0.900000 Total energy: -608.854504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.854504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917136 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.003 local terms energy: -165.784835 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -52.762 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -593.062972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.062972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.356759 (E_RNA) where: Base-Base interactions energy: -430.430 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.142 local terms energy: -162.785441 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -48.291 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -593.940305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.940305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.192177 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.001 local terms energy: -154.179688 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -47.547 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -584.891930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.891930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.404570 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.580 local terms energy: -152.631595 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.234 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: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -587.166940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.166940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.368697 (E_RNA) where: Base-Base interactions energy: -426.740 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.004 local terms energy: -160.625050 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.034 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -569.619923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.619923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223145 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -165.535 Base-Backbone interact. energy: 3.279 local terms energy: -145.052632 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -46.787 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: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -564.362918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.362918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928426 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.009 local terms energy: -140.836669 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -48.230 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: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -560.251673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.251673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.673866 (E_RNA) where: Base-Base interactions energy: -414.527 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.587 local terms energy: -145.559912 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -47.900 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: 366 Temperature: 1.300000 Total energy: -552.555125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.788052 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.689 local terms energy: -146.867344 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -365.724250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.724250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.892931 (E_RNA) where: Base-Base interactions energy: -274.457 where: short stacking energy: -103.454 Base-Backbone interact. energy: -0.294 local terms energy: -99.142234 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -614.198670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.198670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.339677 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.002 local terms energy: -173.404812 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -52.586 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: 367 Temperature: 0.950000 Total energy: -596.018883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.018883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322029 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.012 local terms energy: -158.974140 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.559 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -597.079522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320941 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.003 local terms energy: -158.895678 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -592.418834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757523 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.044 local terms energy: -158.952328 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -582.970547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.970547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282094 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -159.491 Base-Backbone interact. energy: 0.503 local terms energy: -161.812503 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -569.680924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.170675 (E_RNA) where: Base-Base interactions energy: -427.467 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.198 local terms energy: -142.505723 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -576.699206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.699206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.997885 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.002 local terms energy: -144.253161 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -553.479368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.479368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744210 (E_RNA) where: Base-Base interactions energy: -408.360 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.002 local terms energy: -145.382544 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -47.915 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: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -550.579434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.579434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.531974 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.043 local terms energy: -132.720936 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -349.162451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.162451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.850159 (E_RNA) where: Base-Base interactions energy: -240.564 where: short stacking energy: -95.045 Base-Backbone interact. energy: -0.321 local terms energy: -116.964709 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -611.663845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.663845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.743325 (E_RNA) where: Base-Base interactions energy: -441.546 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.005 local terms energy: -170.283693 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -601.175884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.175884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190214 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -161.757 Base-Backbone interact. energy: 1.370 local terms energy: -169.117395 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -594.732100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.281463 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.157 local terms energy: -160.307006 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -586.196720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.196720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.711542 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.240 local terms energy: -160.074173 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -579.407089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.755812 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.002 local terms energy: -150.521407 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -51.084 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -567.629498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.144544 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.034 local terms energy: -145.486177 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -563.633796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.633796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.754873 (E_RNA) where: Base-Base interactions energy: -415.255 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.001 local terms energy: -148.498951 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -567.763645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.763645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.278218 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -167.009 Base-Backbone interact. energy: 0.122 local terms energy: -141.249431 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -547.458873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.458873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384357 (E_RNA) where: Base-Base interactions energy: -405.235 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.004 local terms energy: -143.145543 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -49.657 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -380.386102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.386102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.054758 (E_RNA) where: Base-Base interactions energy: -290.739 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.481 local terms energy: -96.911190 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -611.115177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.115177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.561672 (E_RNA) where: Base-Base interactions energy: -440.562 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.003 local terms energy: -170.997335 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -599.046432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.046432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.547074 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.002 local terms energy: -161.734198 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -587.614888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.614888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109897 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.001 local terms energy: -158.890281 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -587.455232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.455232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979061 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.245 local terms energy: -152.099807 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -594.970765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544257 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.010 local terms energy: -164.209799 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.317 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: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -575.535159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.535159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.882941 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.002 local terms energy: -150.969560 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -574.187702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.187702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.447960 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.003 local terms energy: -151.850532 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -46.895 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -558.232797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.232797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.428876 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -165.634 Base-Backbone interact. energy: 0.402 local terms energy: -136.021773 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -540.538775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.538775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.959698 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.598 local terms energy: -130.999602 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -402.173341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.173341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.884081 (E_RNA) where: Base-Base interactions energy: -303.674 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.299 local terms energy: -105.967142 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -613.367228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.367228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.900025 (E_RNA) where: Base-Base interactions energy: -445.937 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.003 local terms energy: -167.960227 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.400 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -600.763473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.965380 (E_RNA) where: Base-Base interactions energy: -442.362 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.002 local terms energy: -158.601937 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -597.622182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.622182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.914103 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.239 local terms energy: -160.136213 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -48.642 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: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -587.658745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.658745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924842 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.001 local terms energy: -153.294825 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -569.423093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.423093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.639148 (E_RNA) where: Base-Base interactions energy: -422.265 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.280 local terms energy: -147.782167 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.216 (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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -576.481233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.481233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898849 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.004 local terms energy: -156.098447 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -563.323279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.323279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.473766 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -151.512 Base-Backbone interact. energy: 0.654 local terms energy: -161.293156 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -45.556 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -556.077180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.077180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.729531 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.161 local terms energy: -142.613370 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -558.275117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.275117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311042 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.304 local terms energy: -136.700167 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -405.343435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.343435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.482230 (E_RNA) where: Base-Base interactions energy: -292.883 where: short stacking energy: -114.069 Base-Backbone interact. energy: -0.203 local terms energy: -120.397092 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -608.857684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.857684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.129123 (E_RNA) where: Base-Base interactions energy: -444.881 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.000 local terms energy: -164.247400 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -594.471795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.471795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.747072 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.123 local terms energy: -151.718932 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.886 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -594.900467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.900467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812535 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.156 local terms energy: -160.648066 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.220 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: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -587.111711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343309 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.043 local terms energy: -154.492262 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -592.901510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.901510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133330 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.001 local terms energy: -158.894351 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -587.081091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.081091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.893371 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.160 local terms energy: -161.721150 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -557.175444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.175444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.776306 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.616 local terms energy: -136.966356 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -566.116192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.116192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339031 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.008 local terms energy: -130.723729 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -555.031361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.031361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.657161 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.070 local terms energy: -144.491153 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -421.391209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.391209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.710739 (E_RNA) where: Base-Base interactions energy: -323.844 where: short stacking energy: -127.709 Base-Backbone interact. energy: 0.553 local terms energy: -106.419718 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -607.547735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.547735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.722252 (E_RNA) where: Base-Base interactions energy: -447.919 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.007 local terms energy: -159.796666 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -598.285371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.285371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.402364 (E_RNA) where: Base-Base interactions energy: -440.989 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.000 local terms energy: -157.413023 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -596.138596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.138596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.492627 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.280 local terms energy: -156.018181 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -49.120 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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -587.509465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.509465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729974 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.001 local terms energy: -148.588713 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -574.302634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.302634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571462 (E_RNA) where: Base-Base interactions energy: -432.575 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.013 local terms energy: -141.983776 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -48.635 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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -593.276805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.749088 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.005 local terms energy: -163.310904 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.257 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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -569.224242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.430265 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.003 local terms energy: -134.989164 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -567.541201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.793948 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.212 local terms energy: -141.729316 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -554.695951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.695951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.959974 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.025 local terms energy: -145.599738 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -373.233602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.233602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.342816 (E_RNA) where: Base-Base interactions energy: -266.487 where: short stacking energy: -95.936 Base-Backbone interact. energy: -0.992 local terms energy: -117.864365 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 12.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -606.271782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.397770 (E_RNA) where: Base-Base interactions energy: -438.059 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.133 local terms energy: -168.205741 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -598.575932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.575932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716252 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.001 local terms energy: -161.066288 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -600.446024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.446024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.533850 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.047 local terms energy: -162.883186 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -583.144678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241814 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.126 local terms energy: -154.378239 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -579.832940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.832940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.243961 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.322 local terms energy: -150.246609 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -577.939930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.939930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270729 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.003 local terms energy: -151.410929 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -569.678103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.678103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.067860 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.029 local terms energy: -149.830244 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -561.415161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.949109 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.003 local terms energy: -148.899485 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -544.443584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.443584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.101979 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.378 local terms energy: -134.586728 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -396.052230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.052230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.629478 (E_RNA) where: Base-Base interactions energy: -297.341 where: short stacking energy: -123.048 Base-Backbone interact. energy: 1.989 local terms energy: -116.277744 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 15.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -607.488857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.488857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.596102 (E_RNA) where: Base-Base interactions energy: -444.473 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.001 local terms energy: -163.122435 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.229 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -604.562875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.562875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.696740 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.242 local terms energy: -163.218140 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.134 (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: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -592.835790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.835790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.257238 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.160 local terms energy: -161.202086 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -586.142355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.574219 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.002 local terms energy: -160.361883 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -580.854597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.854597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.367519 (E_RNA) where: Base-Base interactions energy: -432.205 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.001 local terms energy: -149.161882 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -579.032319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.612993 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.425 local terms energy: -156.714789 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -49.037 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: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -565.279994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.279994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603769 (E_RNA) where: Base-Base interactions energy: -415.141 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.295 local terms energy: -150.167938 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -47.165 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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -559.601114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.601114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.811722 (E_RNA) where: Base-Base interactions energy: -411.730 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.003 local terms energy: -148.078837 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -46.965 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: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -546.081304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.081304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.329547 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -144.787 Base-Backbone interact. energy: 1.407 local terms energy: -143.132571 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -411.213252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.213252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.636341 (E_RNA) where: Base-Base interactions energy: -299.439 where: short stacking energy: -112.663 Base-Backbone interact. energy: 1.979 local terms energy: -124.176333 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 10.423 (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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -602.654724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.654724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.664055 (E_RNA) where: Base-Base interactions energy: -444.563 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.001 local terms energy: -158.452275 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -597.908581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.908581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157208 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.003 local terms energy: -161.544184 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -596.539231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.539231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.653192 (E_RNA) where: Base-Base interactions energy: -436.103 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.011 local terms energy: -160.538431 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.258 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: 375 Temperature: 1.050000 Total energy: -596.850992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.091828 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.004 local terms energy: -162.380777 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -578.840597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.840597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.167159 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.250 local terms energy: -142.459847 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -576.591886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.591886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.789838 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.004 local terms energy: -157.242349 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -50.024 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -568.102753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.102753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.645999 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.008 local terms energy: -138.714850 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -552.812211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.812211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.223361 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.005 local terms energy: -140.545352 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -46.220 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -568.681575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965594 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.622 local terms energy: -149.470989 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -395.791138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.791138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.072557 (E_RNA) where: Base-Base interactions energy: -300.095 where: short stacking energy: -108.624 Base-Backbone interact. energy: 0.076 local terms energy: -106.053792 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 10.281 (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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -621.688598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.688598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.996515 (E_RNA) where: Base-Base interactions energy: -450.726 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.001 local terms energy: -171.269294 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -602.045042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.045042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271806 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.006 local terms energy: -162.309257 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -592.028669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.028669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668787 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.157 local terms energy: -157.379263 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -47.510 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: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -590.806769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.806769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.173870 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.246 local terms energy: -167.048705 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.311 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: 376 Temperature: 1.100000 Total energy: -577.018411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.018411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.444955 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.041 local terms energy: -137.840710 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -572.803511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.803511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.105756 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.003 local terms energy: -148.846817 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -567.208186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.208186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394382 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.009 local terms energy: -143.288160 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -549.103753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430771 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.004 local terms energy: -127.715543 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -554.388808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.388808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.087071 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.005 local terms energy: -139.034926 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -47.975 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: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -387.316613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.316613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.659715 (E_RNA) where: Base-Base interactions energy: -297.395 where: short stacking energy: -97.665 Base-Backbone interact. energy: 0.752 local terms energy: -96.015974 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -24.391 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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -607.713554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.713554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.164767 (E_RNA) where: Base-Base interactions energy: -445.696 where: short stacking energy: -174.417 Base-Backbone interact. energy: -0.630 local terms energy: -161.838207 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -601.493026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.493026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.667333 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.239 local terms energy: -161.065956 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.298 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: 377 Temperature: 1.000000 Total energy: -589.652753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.652753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.770612 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.284 local terms energy: -155.625106 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -593.055933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.055933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270522 (E_RNA) where: Base-Base interactions energy: -442.988 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.001 local terms energy: -150.280906 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -588.872515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.872515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447860 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.619 local terms energy: -152.457750 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -568.427989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.923923 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.003 local terms energy: -153.985060 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -50.132 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: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -574.737654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.737654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.987468 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.622 local terms energy: -153.291816 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -50.932 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -565.413090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.413090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530653 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.047 local terms energy: -151.798811 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -563.664024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144373 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.001 local terms energy: -140.869601 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -48.726 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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -407.427447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.427447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.688329 (E_RNA) where: Base-Base interactions energy: -302.237 where: short stacking energy: -100.224 Base-Backbone interact. energy: -0.252 local terms energy: -108.198780 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 3.261 (S_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: 378 Temperature: 0.900000 Total energy: -607.854278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.854278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.084102 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.001 local terms energy: -162.838021 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -599.206571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.206571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.444106 (E_RNA) where: Base-Base interactions energy: -441.432 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.001 local terms energy: -158.010926 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -602.158686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.158686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.437757 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.157 local terms energy: -162.933109 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.929 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: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -585.127411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.127411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.556448 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.003 local terms energy: -158.248336 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -580.108940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.108940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.482445 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.295 local terms energy: -160.569747 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.350 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -585.979609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.282796 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.003 local terms energy: -157.349051 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -565.039408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.039408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.641907 (E_RNA) where: Base-Base interactions energy: -422.787 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.253 local terms energy: -143.856134 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -569.962383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.962383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.316563 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.006 local terms energy: -148.494042 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.354 (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: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -544.737403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.737403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.124083 (E_RNA) where: Base-Base interactions energy: -395.655 where: short stacking energy: -146.517 Base-Backbone interact. energy: -0.196 local terms energy: -149.272723 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -46.125 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -397.002325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.002325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.045122 (E_RNA) where: Base-Base interactions energy: -283.843 where: short stacking energy: -102.732 Base-Backbone interact. energy: -0.749 local terms energy: -121.453553 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -601.125822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.125822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.323161 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.248 local terms energy: -168.212935 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -591.399958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.399958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.550541 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.001 local terms energy: -161.617708 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -594.884824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.884824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.355242 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -168.026 Base-Backbone interact. energy: -1.183 local terms energy: -159.270515 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -580.436739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.436739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461039 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.415 local terms energy: -143.997479 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -50.447 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -580.395835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.395835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.762186 (E_RNA) where: Base-Base interactions energy: -427.947 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.017 local terms energy: -152.797379 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -574.402667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860631 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.294 local terms energy: -163.968695 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -48.810 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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -558.618841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.618841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.104991 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.014 local terms energy: -143.116538 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -561.619524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.619524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.999979 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.001 local terms energy: -155.249495 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -550.196399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.490107 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.211 local terms energy: -143.004497 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -399.459300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.459300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.291698 (E_RNA) where: Base-Base interactions energy: -291.585 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.007 local terms energy: -112.699738 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -610.100144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.100144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.314651 (E_RNA) where: Base-Base interactions energy: -446.825 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.001 local terms energy: -163.489245 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -596.570976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.570976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.258353 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.002 local terms energy: -159.738335 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -50.540 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: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -599.066970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.481377 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.001 local terms energy: -166.768042 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -50.154 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: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -572.256378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.256378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451883 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.093 local terms energy: -150.358105 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -574.907020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.907020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.105723 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.005 local terms energy: -142.975604 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -575.024705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.024705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.169930 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.003 local terms energy: -150.373823 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -571.771523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.771523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.637101 (E_RNA) where: Base-Base interactions energy: -426.196 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.044 local terms energy: -147.862288 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -553.582412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.582412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.042072 (E_RNA) where: Base-Base interactions energy: -406.745 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.025 local terms energy: -147.272283 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -50.840 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -537.198709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.198709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.422234 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -150.946 Base-Backbone interact. energy: 0.811 local terms energy: -136.615496 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -46.734 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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -397.765870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.765870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.615276 (E_RNA) where: Base-Base interactions energy: -314.591 where: short stacking energy: -120.100 Base-Backbone interact. energy: 2.254 local terms energy: -96.278323 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 10.849 (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: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -612.998611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.998611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.162263 (E_RNA) where: Base-Base interactions energy: -447.664 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.046 local terms energy: -165.696628 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -599.220401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.220401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.479888 (E_RNA) where: Base-Base interactions energy: -446.693 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.002 local terms energy: -152.785031 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -593.869181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.869181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.295203 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.001 local terms energy: -152.591279 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -589.857797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.857797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322000 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -162.485 Base-Backbone interact. energy: 1.636 local terms energy: -160.423449 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -572.017863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254470 (E_RNA) where: Base-Base interactions energy: -428.082 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.020 local terms energy: -144.153193 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -574.914131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.914131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.198922 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.042 local terms energy: -152.201985 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -51.202 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -574.808871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.041026 (E_RNA) where: Base-Base interactions energy: -423.098 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.006 local terms energy: -152.113581 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.232 (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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -524.439264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.439264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.597549 (E_RNA) where: Base-Base interactions energy: -389.142 where: short stacking energy: -144.941 Base-Backbone interact. energy: -0.019 local terms energy: -136.436496 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -553.059802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.059802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.268713 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.178 local terms energy: -138.895347 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -382.993894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.993894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.908038 (E_RNA) where: Base-Base interactions energy: -284.787 where: short stacking energy: -107.112 Base-Backbone interact. energy: -0.074 local terms energy: -106.047292 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -608.977145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.977145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.070979 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.000 local terms energy: -166.177628 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -604.137000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.137000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313770 (E_RNA) where: Base-Base interactions energy: -441.475 where: short stacking energy: -174.556 Base-Backbone interact. energy: -0.240 local terms energy: -164.691476 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -592.497399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.497399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937496 (E_RNA) where: Base-Base interactions energy: -434.431 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.122 local terms energy: -158.901313 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -596.884518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.137132 (E_RNA) where: Base-Base interactions energy: -444.071 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.002 local terms energy: -153.064011 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -568.910699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.405784 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.196 local terms energy: -147.483724 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -47.787 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -572.150463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.150463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.679906 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -159.263 Base-Backbone interact. energy: 0.044 local terms energy: -160.248486 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -567.201315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.201315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.470818 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.239 local terms energy: -138.717487 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -47.037 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: 382 Temperature: 1.250000 Total energy: -554.908518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.908518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035368 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.604 local terms energy: -139.776127 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -544.886764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.886764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.366561 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.045 local terms energy: -137.724104 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -47.058 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: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -394.382773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.382773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.030194 (E_RNA) where: Base-Base interactions energy: -290.242 where: short stacking energy: -112.033 Base-Backbone interact. energy: 0.531 local terms energy: -119.319183 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 14.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -603.517232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.517232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.559990 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.010 local terms energy: -165.296569 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -598.143940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.143940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.599476 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.003 local terms energy: -166.546165 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -589.236576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.236576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578808 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.001 local terms energy: -163.884731 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -588.664953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.664953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.817144 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.001 local terms energy: -150.016409 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.100 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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -564.281490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.281490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.663284 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.308 local terms energy: -155.060944 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -569.811523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.811523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.099138 (E_RNA) where: Base-Base interactions energy: -413.373 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.002 local terms energy: -156.723572 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.660 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -562.324341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.324341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.797466 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -165.260 Base-Backbone interact. energy: 1.672 local terms energy: -141.010670 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -44.847 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: 383 Temperature: 1.250000 Total energy: -550.281910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.281910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.599382 (E_RNA) where: Base-Base interactions energy: -418.902 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.005 local terms energy: -131.692203 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -555.866726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.866726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187726 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.001 local terms energy: -141.298566 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -411.000872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.000872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.587916 (E_RNA) where: Base-Base interactions energy: -314.774 where: short stacking energy: -112.755 Base-Backbone interact. energy: -0.320 local terms energy: -103.493348 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 7.587 (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: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -612.123287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.123287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.259569 (E_RNA) where: Base-Base interactions energy: -446.447 where: short stacking energy: -175.763 Base-Backbone interact. energy: -0.000 local terms energy: -167.032452 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -607.645782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.645782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.980846 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.000 local terms energy: -169.276007 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.324 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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -596.593232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734323 (E_RNA) where: Base-Base interactions energy: -434.468 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.001 local terms energy: -164.460723 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -589.319119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500824 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.002 local terms energy: -152.861882 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -50.844 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: 384 Temperature: 1.100000 Total energy: -581.595800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.595800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757129 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.319 local terms energy: -152.249013 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -555.297554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.297554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.932352 (E_RNA) where: Base-Base interactions energy: -406.151 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.380 local terms energy: -149.401360 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -552.140811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.140811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.493768 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.199 local terms energy: -146.151070 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -558.582785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.582785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.832094 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.128 local terms energy: -143.467659 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -557.222677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.869732 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.001 local terms energy: -144.289462 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -394.066722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.066722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.159222 (E_RNA) where: Base-Base interactions energy: -296.708 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.076 local terms energy: -103.375099 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -615.279373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.279373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.377231 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -174.314 Base-Backbone interact. energy: -0.000 local terms energy: -172.220018 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -612.723333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.723333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.931862 (E_RNA) where: Base-Base interactions energy: -453.808 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.004 local terms energy: -159.120125 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -51.881 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: 385 Temperature: 1.000000 Total energy: -596.313445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.313445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.429293 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.041 local terms energy: -156.288337 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -581.674875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995628 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.075 local terms energy: -153.060125 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -583.762949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.248550 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.042 local terms energy: -155.755354 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -564.523296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.523296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.994127 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.010 local terms energy: -155.945348 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -556.869191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.869191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.282096 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -150.155 Base-Backbone interact. energy: -1.386 local terms energy: -151.997934 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -46.987 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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -564.749639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.749639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730177 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.165 local terms energy: -151.875207 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -568.633987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888399 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.003 local terms energy: -145.212760 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -370.757689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.757689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.842472 (E_RNA) where: Base-Base interactions energy: -279.188 where: short stacking energy: -105.591 Base-Backbone interact. energy: -0.492 local terms energy: -102.162058 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 11.085 (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: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -608.935822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.935822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.139739 (E_RNA) where: Base-Base interactions energy: -440.417 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.000 local terms energy: -168.722930 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -597.767626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.767626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.898744 (E_RNA) where: Base-Base interactions energy: -427.100 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.000 local terms energy: -170.798482 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -51.583 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: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -595.500259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.500259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033453 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.000 local terms energy: -157.882485 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -589.460614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552712 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.001 local terms energy: -157.311123 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.863 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: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -580.241018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533601 (E_RNA) where: Base-Base interactions energy: -431.030 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.000 local terms energy: -149.503252 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -569.065807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.065807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.433484 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.157 local terms energy: -145.572873 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -577.618573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855850 (E_RNA) where: Base-Base interactions energy: -422.383 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.041 local terms energy: -155.432006 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -538.230012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.230012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.718377 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.324 local terms energy: -132.231299 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -556.250835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.250835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.034380 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.006 local terms energy: -148.628267 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -384.165680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.165680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.182922 (E_RNA) where: Base-Base interactions energy: -281.607 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.259 local terms energy: -111.317023 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 9.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -614.017070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.017070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.212619 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.002 local terms energy: -171.157796 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -606.407592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.407592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.576108 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.002 local terms energy: -168.022234 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -595.009712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.009712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.055985 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.011 local terms energy: -159.169670 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -593.136297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.136297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573277 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.244 local terms energy: -156.732120 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.806 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: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -577.891175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.891175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.140654 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.261 local terms energy: -149.945326 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -52.093 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -581.126911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.126911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.401892 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.101 local terms energy: -147.793985 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.778 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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -572.826229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.048927 (E_RNA) where: Base-Base interactions energy: -421.318 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.002 local terms energy: -151.729579 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -50.454 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -564.816820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247971 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.595 local terms energy: -145.990610 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -539.545445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.545445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.272790 (E_RNA) where: Base-Base interactions energy: -402.703 where: short stacking energy: -157.407 Base-Backbone interact. energy: -0.067 local terms energy: -137.503534 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -45.343 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: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -420.275761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.275761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.306225 (E_RNA) where: Base-Base interactions energy: -315.252 where: short stacking energy: -117.371 Base-Backbone interact. energy: 0.502 local terms energy: -112.555954 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -605.370977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.370977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.564911 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.003 local terms energy: -168.250307 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -604.946619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.946619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.150920 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.156 local terms energy: -160.781074 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -585.854586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.854586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.268739 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.156 local terms energy: -164.060499 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -50.928 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: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -588.027735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.392794 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.003 local terms energy: -157.326225 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.540 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -580.611176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.611176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.834915 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.175 local terms energy: -144.758233 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.819 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -575.974429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.974429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.247909 (E_RNA) where: Base-Base interactions energy: -417.071 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.006 local terms energy: -159.170527 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -582.347723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.347723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455747 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.001 local terms energy: -151.809632 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -557.742333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.742333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.197144 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -152.824 Base-Backbone interact. energy: 0.540 local terms energy: -150.460360 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -527.001028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.001028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.497728 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.940 local terms energy: -126.047947 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 1.497 (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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -422.189045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.189045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.125880 (E_RNA) where: Base-Base interactions energy: -302.756 where: short stacking energy: -102.015 Base-Backbone interact. energy: -0.285 local terms energy: -124.084415 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -609.715646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.715646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.259291 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.082 local terms energy: -168.245177 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -598.167924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.167924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.638078 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.001 local terms energy: -163.007662 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -596.859821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079866 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.001 local terms energy: -161.384353 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -594.596036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.638347 (E_RNA) where: Base-Base interactions energy: -430.851 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.051 local terms energy: -163.736340 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -579.141596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.141596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.459187 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.001 local terms energy: -150.421919 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -566.834831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.061907 (E_RNA) where: Base-Base interactions energy: -431.279 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.019 local terms energy: -135.763773 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -558.556332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.556332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478797 (E_RNA) where: Base-Base interactions energy: -413.625 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.005 local terms energy: -145.848450 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -552.214829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.214829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.584758 (E_RNA) where: Base-Base interactions energy: -405.982 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.555 local terms energy: -147.079996 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -534.402901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.402901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.458440 (E_RNA) where: Base-Base interactions energy: -391.526 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.220 local terms energy: -143.712201 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -43.111 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: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -408.105635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.105635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.248755 (E_RNA) where: Base-Base interactions energy: -307.335 where: short stacking energy: -110.105 Base-Backbone interact. energy: 0.402 local terms energy: -106.315404 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -612.074741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.074741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.258772 (E_RNA) where: Base-Base interactions energy: -447.085 where: short stacking energy: -172.582 Base-Backbone interact. energy: -0.001 local terms energy: -165.173407 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.910 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -601.326901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.326901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.581696 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -167.744 Base-Backbone interact. energy: 0.698 local terms energy: -167.866618 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -51.277 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -589.344600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.344600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.759491 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.362 local terms energy: -164.514379 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -583.331499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.331499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589156 (E_RNA) where: Base-Base interactions energy: -438.892 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.001 local terms energy: -144.696403 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -49.281 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: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -587.150982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.150982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.470719 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.003 local terms energy: -160.291100 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -569.010028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.010028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.690759 (E_RNA) where: Base-Base interactions energy: -425.526 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.079 local terms energy: -144.086304 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -563.207895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.207895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.475422 (E_RNA) where: Base-Base interactions energy: -414.973 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.023 local terms energy: -148.734335 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -552.319949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.319949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.711902 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.002 local terms energy: -139.291504 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -546.459237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.459237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.468554 (E_RNA) where: Base-Base interactions energy: -403.325 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.075 local terms energy: -143.068799 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -405.406380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.406380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.324976 (E_RNA) where: Base-Base interactions energy: -293.978 where: short stacking energy: -100.520 Base-Backbone interact. energy: -0.172 local terms energy: -121.174990 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 9.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -608.035934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.035934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.265526 (E_RNA) where: Base-Base interactions energy: -446.068 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.000 local terms energy: -162.724251 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -598.257432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.257432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.437845 (E_RNA) where: Base-Base interactions energy: -436.483 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.001 local terms energy: -161.954137 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -594.895004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.895004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970551 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.001 local terms energy: -158.205573 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -593.044724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.044724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.142453 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.007 local terms energy: -160.375464 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.011 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: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -588.840249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.840249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.108959 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.001 local terms energy: -154.958969 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -47.273 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: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -569.476001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.476001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.230584 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.753 local terms energy: -145.893232 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -48.195 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: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -572.455125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172345 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.004 local terms energy: -153.765543 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -558.804851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.804851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.948539 (E_RNA) where: Base-Base interactions energy: -418.434 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.007 local terms energy: -140.507220 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -43.152 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: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -550.817224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.817224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.432760 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.292 local terms energy: -140.698515 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -47.819 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: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -435.413944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.413944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.213657 (E_RNA) where: Base-Base interactions energy: -317.943 where: short stacking energy: -118.171 Base-Backbone interact. energy: 0.733 local terms energy: -123.003746 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -600.964265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378409 (E_RNA) where: Base-Base interactions energy: -444.838 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.001 local terms energy: -156.539178 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -601.076152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.076152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.398618 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.003 local terms energy: -167.227034 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -598.251756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.251756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305366 (E_RNA) where: Base-Base interactions energy: -432.744 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.001 local terms energy: -165.559679 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -587.479505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.479505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.595278 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.001 local terms energy: -155.723156 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -571.632116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.632116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.830670 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.028 local terms energy: -150.322048 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -587.320700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.320700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.582423 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.000 local terms energy: -156.407858 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -50.905 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: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -552.296573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.296573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.678597 (E_RNA) where: Base-Base interactions energy: -413.035 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.054 local terms energy: -139.589522 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -560.529808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.164246 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.001 local terms energy: -140.805042 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -49.851 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: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -567.565274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.803585 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.001 local terms energy: -140.577979 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -395.194351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.194351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.948727 (E_RNA) where: Base-Base interactions energy: -283.183 where: short stacking energy: -99.373 Base-Backbone interact. energy: 2.394 local terms energy: -121.160000 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -604.548810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.548810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.844628 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.001 local terms energy: -166.413142 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.860 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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -618.104109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.104109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.447580 (E_RNA) where: Base-Base interactions energy: -445.057 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.001 local terms energy: -173.388796 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -53.359 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: 393 Temperature: 1.000000 Total energy: -592.574389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.574389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.893624 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.001 local terms energy: -161.265261 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.924 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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -571.893732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.893732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285010 (E_RNA) where: Base-Base interactions energy: -432.948 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.235 local terms energy: -139.102076 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -580.544381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.544381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.718803 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -165.832 Base-Backbone interact. energy: 0.264 local terms energy: -150.979161 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -584.064166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.064166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669203 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.003 local terms energy: -158.500525 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -535.743666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.743666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.157013 (E_RNA) where: Base-Base interactions energy: -404.152 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.007 local terms energy: -134.162565 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -573.192172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.192172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.683055 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.220 local terms energy: -150.271588 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -557.984340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.984340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.678350 (E_RNA) where: Base-Base interactions energy: -422.719 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.007 local terms energy: -135.952151 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -413.728548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.728548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.827575 (E_RNA) where: Base-Base interactions energy: -303.914 where: short stacking energy: -114.501 Base-Backbone interact. energy: -0.404 local terms energy: -118.509477 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 9.099 (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: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -619.096347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.096347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.412922 (E_RNA) where: Base-Base interactions energy: -449.624 where: short stacking energy: -177.913 Base-Backbone interact. energy: -0.014 local terms energy: -169.775263 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -52.415 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: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -598.133041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.133041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241991 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.042 local terms energy: -166.586322 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -584.673345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.673345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.906020 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.013 local terms energy: -144.507901 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -590.288848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.288848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.584153 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.044 local terms energy: -160.825545 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -596.939248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.939248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282749 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.004 local terms energy: -156.872127 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -575.840263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.840263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403467 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.171 local terms energy: -160.699504 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -569.256314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.256314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543646 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.017 local terms energy: -149.615535 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -535.351424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.351424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.200038 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -156.071 Base-Backbone interact. energy: -1.016 local terms energy: -129.893816 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -552.765438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.765438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.863559 (E_RNA) where: Base-Base interactions energy: -414.451 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.222 local terms energy: -138.190588 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -395.565974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.565974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.546527 (E_RNA) where: Base-Base interactions energy: -293.913 where: short stacking energy: -103.801 Base-Backbone interact. energy: 0.155 local terms energy: -107.788837 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -607.481714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.481714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.793087 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.244 local terms energy: -172.043966 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -601.520094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.520094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.755749 (E_RNA) where: Base-Base interactions energy: -440.180 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.067 local terms energy: -161.807274 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -593.872771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.872771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968949 (E_RNA) where: Base-Base interactions energy: -434.612 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.001 local terms energy: -159.355541 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -595.970844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.970844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.263377 (E_RNA) where: Base-Base interactions energy: -436.093 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.002 local terms energy: -160.168743 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -587.707059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.000725 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.244 local terms energy: -153.992969 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -49.264 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -580.086293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.262105 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.455 local terms energy: -139.132038 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -564.767758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.767758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.360334 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.004 local terms energy: -142.127009 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -565.710478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.710478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941571 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.005 local terms energy: -148.172700 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -534.976683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.976683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.089125 (E_RNA) where: Base-Base interactions energy: -390.036 where: short stacking energy: -147.810 Base-Backbone interact. energy: -0.351 local terms energy: -144.702309 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -44.706 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: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -386.487093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.444528 (E_RNA) where: Base-Base interactions energy: -287.990 where: short stacking energy: -105.315 Base-Backbone interact. energy: 5.064 local terms energy: -105.518797 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -607.133148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.133148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.443232 (E_RNA) where: Base-Base interactions energy: -444.308 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.042 local terms energy: -163.403491 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -611.188516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.188516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.337921 (E_RNA) where: Base-Base interactions energy: -445.712 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.001 local terms energy: -165.624514 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -589.262628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464289 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.003 local terms energy: -158.796214 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -593.509548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.775635 (E_RNA) where: Base-Base interactions energy: -427.419 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.044 local terms energy: -166.312017 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -583.030397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.030397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282841 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.156 local terms energy: -152.239745 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -49.476 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: 396 Temperature: 1.150000 Total energy: -573.786541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.786541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.001997 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.246 local terms energy: -147.183757 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -571.779763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.779763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.312474 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.214 local terms energy: -150.641912 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -47.263 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -567.579914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.579914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.294497 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.150 local terms energy: -145.753893 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -521.842101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.842101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339918 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.293 local terms energy: -122.302461 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -354.532611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.532611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.557435 (E_RNA) where: Base-Base interactions energy: -262.881 where: short stacking energy: -88.746 Base-Backbone interact. energy: 0.347 local terms energy: -103.023417 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -611.882648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.882648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.059244 (E_RNA) where: Base-Base interactions energy: -442.575 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.000 local terms energy: -169.484397 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -598.651792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.651792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.864223 (E_RNA) where: Base-Base interactions energy: -446.653 where: short stacking energy: -174.042 Base-Backbone interact. energy: -0.001 local terms energy: -152.209578 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -592.442392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725114 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.003 local terms energy: -155.223202 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -595.698701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.698701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.014232 (E_RNA) where: Base-Base interactions energy: -437.984 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.002 local terms energy: -158.028889 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.874 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: 397 Temperature: 1.100000 Total energy: -594.772942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.772942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.914939 (E_RNA) where: Base-Base interactions energy: -432.383 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.004 local terms energy: -162.528441 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -571.060171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.407385 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.003 local terms energy: -148.619415 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -46.293 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: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -571.161393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.161393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.366940 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.001 local terms energy: -153.181723 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -559.930690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.240527 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.001 local terms energy: -139.205340 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -48.019 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: 397 Temperature: 1.300000 Total energy: -539.826860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.826860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.153046 (E_RNA) where: Base-Base interactions energy: -398.451 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.416 local terms energy: -141.286082 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -373.645800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.645800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.886465 (E_RNA) where: Base-Base interactions energy: -271.497 where: short stacking energy: -97.420 Base-Backbone interact. energy: 0.010 local terms energy: -110.399393 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -606.477741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.477741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.688376 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.004 local terms energy: -163.977821 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -605.024011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.024011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.289339 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.001 local terms energy: -173.065459 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -592.462273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.462273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.745360 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.156 local terms energy: -162.348176 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -48.934 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -578.201869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.201869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597839 (E_RNA) where: Base-Base interactions energy: -429.431 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.001 local terms energy: -149.166449 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -585.890429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.890429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.218708 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.001 local terms energy: -155.374133 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -575.595148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.595148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.173714 (E_RNA) where: Base-Base interactions energy: -423.566 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.281 local terms energy: -153.796963 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -572.287953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.287953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687535 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.157 local terms energy: -147.589795 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -563.788302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.788302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.989585 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.000 local terms energy: -143.391855 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -527.888160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.888160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.522814 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.498 local terms energy: -132.623557 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -389.959674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.959674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.795299 (E_RNA) where: Base-Base interactions energy: -308.756 where: short stacking energy: -100.700 Base-Backbone interact. energy: -2.016 local terms energy: -84.023198 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -610.887607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.887607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.134603 (E_RNA) where: Base-Base interactions energy: -445.461 where: short stacking energy: -175.879 Base-Backbone interact. energy: -0.003 local terms energy: -165.671243 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -599.821874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.821874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.215311 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.041 local terms energy: -162.490778 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -603.551184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.551184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.771584 (E_RNA) where: Base-Base interactions energy: -445.803 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.418 local terms energy: -157.953605 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -587.723157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.723157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993739 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.576 local terms energy: -163.105771 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.271 (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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -577.016983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.016983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.360621 (E_RNA) where: Base-Base interactions energy: -432.514 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.005 local terms energy: -144.841437 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -571.717111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.717111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.987296 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.361 local terms energy: -150.483310 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -570.478612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.478612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.945361 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.008 local terms energy: -150.339670 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -542.307079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.307079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756323 (E_RNA) where: Base-Base interactions energy: -401.090 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.287 local terms energy: -141.379433 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -554.081475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.081475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.522809 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.202 local terms energy: -140.745312 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.500 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: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -403.623727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.623727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.566822 (E_RNA) where: Base-Base interactions energy: -309.443 where: short stacking energy: -111.694 Base-Backbone interact. energy: 3.486 local terms energy: -103.610251 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -605.263957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.263957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.378605 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.002 local terms energy: -164.653912 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -593.364919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425285 (E_RNA) where: Base-Base interactions energy: -444.283 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.124 local terms energy: -149.017761 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -595.262865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.262865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.278221 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.004 local terms energy: -151.805932 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -598.224145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.224145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.607541 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.122 local terms energy: -165.441614 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -575.308925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.101530 (E_RNA) where: Base-Base interactions energy: -431.503 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.030 local terms energy: -144.714881 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -577.632401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.768263 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.002 local terms energy: -146.226235 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.696 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: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -567.268912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.268912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.717092 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.002 local terms energy: -149.050877 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -536.589169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.589169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.569174 (E_RNA) where: Base-Base interactions energy: -400.873 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.405 local terms energy: -136.291062 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -42.151 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -535.654390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.654390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.463686 (E_RNA) where: Base-Base interactions energy: -409.630 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.123 local terms energy: -126.710571 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -412.047156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.047156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.876490 (E_RNA) where: Base-Base interactions energy: -316.269 where: short stacking energy: -107.735 Base-Backbone interact. energy: 1.058 local terms energy: -101.665808 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -608.402917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.402917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.557845 (E_RNA) where: Base-Base interactions energy: -444.178 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.168 local terms energy: -164.211631 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -596.191095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.191095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.669112 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.015 local terms energy: -161.168933 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.971 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: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -588.902478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.902478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126529 (E_RNA) where: Base-Base interactions energy: -442.738 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.002 local terms energy: -146.386888 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.397 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -578.160859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.160859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.502573 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.001 local terms energy: -141.128169 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -49.795 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: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -573.279054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.279054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.821702 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.008 local terms energy: -144.636836 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -48.548 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: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -571.223837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.223837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685566 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.001 local terms energy: -147.601268 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -561.704961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.704961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.913903 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.003 local terms energy: -150.221439 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -538.639536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.639536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.202394 (E_RNA) where: Base-Base interactions energy: -401.137 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.288 local terms energy: -137.777376 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -554.489970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.489970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186617 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.043 local terms energy: -147.736352 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -47.499 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: 401 Temperature: 1.350000 Total energy: -428.976911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.976911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.346650 (E_RNA) where: Base-Base interactions energy: -318.615 where: short stacking energy: -116.377 Base-Backbone interact. energy: 1.534 local terms energy: -115.264838 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 3.370 (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: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -613.627753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.627753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.768277 (E_RNA) where: Base-Base interactions energy: -445.809 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.001 local terms energy: -167.958199 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -52.422 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: 402 Temperature: 0.950000 Total energy: -605.652782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.652782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858093 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.000 local terms energy: -169.634802 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -600.039599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.177369 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.042 local terms energy: -159.794212 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -585.920625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.920625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.494379 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.001 local terms energy: -152.835982 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -50.001 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -581.281430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.281430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.485746 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.043 local terms energy: -150.352044 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -574.402581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666342 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.046 local terms energy: -148.741857 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -572.157145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.755319 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.002 local terms energy: -155.286936 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -529.976252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.976252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.779339 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.380 local terms energy: -123.619034 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -553.418980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.418980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.800958 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.122 local terms energy: -139.469206 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -421.593714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.593714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.101973 (E_RNA) where: Base-Base interactions energy: -320.328 where: short stacking energy: -110.225 Base-Backbone interact. energy: -0.262 local terms energy: -105.512027 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -608.828472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.828472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.114316 (E_RNA) where: Base-Base interactions energy: -447.311 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.001 local terms energy: -163.427677 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -598.939439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.939439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.214643 (E_RNA) where: Base-Base interactions energy: -436.221 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.003 local terms energy: -162.991399 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -51.181 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: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -594.289480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.289480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.528922 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.000 local terms energy: -152.756219 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -47.065 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -587.653671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.955674 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.002 local terms energy: -159.177721 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -579.196844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.196844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.311387 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.290 local terms energy: -155.139957 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -51.290 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: 403 Temperature: 1.150000 Total energy: -575.090383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.337568 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.157 local terms energy: -147.415659 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -565.757827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.757827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.179707 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.719 local terms energy: -149.722554 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -556.854684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.854684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.334406 (E_RNA) where: Base-Base interactions energy: -422.117 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.001 local terms energy: -135.216469 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -48.110 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: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -543.799760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.799760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387140 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.322 local terms energy: -137.020342 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -43.164 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: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -409.669920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.669920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.030795 (E_RNA) where: Base-Base interactions energy: -297.651 where: short stacking energy: -99.003 Base-Backbone interact. energy: 0.467 local terms energy: -115.846140 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -603.218674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.218674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.402738 (E_RNA) where: Base-Base interactions energy: -446.852 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.001 local terms energy: -156.549720 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -49.552 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: 404 Temperature: 0.950000 Total energy: -600.645795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.645795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.765675 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.042 local terms energy: -155.645081 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -599.832164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217447 (E_RNA) where: Base-Base interactions energy: -444.059 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.001 local terms energy: -156.157715 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.958 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: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -581.934739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.256353 (E_RNA) where: Base-Base interactions energy: -439.238 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.042 local terms energy: -142.975443 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -581.335965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.777424 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.436 local terms energy: -159.070994 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -576.895388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.895388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.329254 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.000 local terms energy: -154.390163 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -558.907132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.907132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629722 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.001 local terms energy: -145.268378 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -568.659971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.211254 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -156.731 Base-Backbone interact. energy: -0.010 local terms energy: -148.634384 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -50.163 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -531.894838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.894838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.418927 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -151.949 Base-Backbone interact. energy: -1.294 local terms energy: -126.898229 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -43.514 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -451.139244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.139244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.480715 (E_RNA) where: Base-Base interactions energy: -347.795 where: short stacking energy: -124.225 Base-Backbone interact. energy: 1.918 local terms energy: -106.603862 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -607.076896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.076896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.436955 (E_RNA) where: Base-Base interactions energy: -440.170 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.000 local terms energy: -167.266672 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.398 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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -601.524460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.524460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670250 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -165.488033 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -608.350507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.350507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.446004 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.000 local terms energy: -168.673172 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.095 (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: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -585.931265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.931265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.974376 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.209 local terms energy: -157.829061 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -586.074769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.074769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.367400 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.002 local terms energy: -160.444175 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -571.120337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.120337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.705541 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.010 local terms energy: -151.530291 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -566.806303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.806303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.253675 (E_RNA) where: Base-Base interactions energy: -413.199 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.218 local terms energy: -154.046152 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -575.215166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.215166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541578 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.001 local terms energy: -146.449342 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -550.025710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.181101 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.820 local terms energy: -136.604321 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -443.321802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.321802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.304436 (E_RNA) where: Base-Base interactions energy: -329.490 where: short stacking energy: -125.031 Base-Backbone interact. energy: 0.780 local terms energy: -119.594398 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -611.165019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.165019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.433142 (E_RNA) where: Base-Base interactions energy: -444.912 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.000 local terms energy: -166.520305 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.789 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: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -604.343558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.343558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.592411 (E_RNA) where: Base-Base interactions energy: -442.470 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.001 local terms energy: -162.121415 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -51.385 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -599.373144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.373144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801997 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.001 local terms energy: -169.392893 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.199 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: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -582.350829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.910146 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.059 local terms energy: -155.854056 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -50.628 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: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -571.513984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.513984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.917077 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.405 local terms energy: -140.997262 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -570.245745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.245745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.362288 (E_RNA) where: Base-Base interactions energy: -428.938 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.221 local terms energy: -141.202732 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -48.508 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: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -575.450213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.910575 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.482 local terms energy: -159.455966 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -50.427 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: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -577.294664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.682005 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.003 local terms energy: -150.340273 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -531.817539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.817539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.240192 (E_RNA) where: Base-Base interactions energy: -408.767 where: short stacking energy: -151.866 Base-Backbone interact. energy: 0.255 local terms energy: -124.368926 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -452.440610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.440610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.031446 (E_RNA) where: Base-Base interactions energy: -346.568 where: short stacking energy: -120.163 Base-Backbone interact. energy: 1.432 local terms energy: -107.895720 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -26.657 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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -608.954710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.954710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.041925 (E_RNA) where: Base-Base interactions energy: -443.012 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.000 local terms energy: -166.029738 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -605.808147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.808147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.990010 (E_RNA) where: Base-Base interactions energy: -440.865 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.004 local terms energy: -165.120698 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.380 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: 407 Temperature: 1.000000 Total energy: -600.154029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.154029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.477337 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.000 local terms energy: -159.426919 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -589.341945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075430 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.002 local terms energy: -156.912955 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.584 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: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -579.075429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.234833 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.012 local terms energy: -153.267977 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -47.675 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: 407 Temperature: 1.150000 Total energy: -584.593394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.730866 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.042 local terms energy: -159.265940 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -561.669566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.669566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.981036 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.002 local terms energy: -148.258819 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -49.672 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: 407 Temperature: 1.250000 Total energy: -557.282590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.585662 (E_RNA) where: Base-Base interactions energy: -418.657 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.005 local terms energy: -138.924128 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -546.338922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.338922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.693256 (E_RNA) where: Base-Base interactions energy: -408.686 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.430 local terms energy: -137.576555 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -434.866555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.866555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.384404 (E_RNA) where: Base-Base interactions energy: -314.272 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.368 local terms energy: -123.744568 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -612.970147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.970147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.046496 (E_RNA) where: Base-Base interactions energy: -448.305 where: short stacking energy: -174.801 Base-Backbone interact. energy: -0.041 local terms energy: -164.700625 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -48.447 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: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -603.331371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.331371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594368 (E_RNA) where: Base-Base interactions energy: -443.802 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.001 local terms energy: -159.791785 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -48.625 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: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -600.355391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518799 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.000 local terms energy: -162.549686 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -583.137567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.137567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326519 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.280 local terms energy: -146.282686 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -49.649 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -580.421470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.421470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056746 (E_RNA) where: Base-Base interactions energy: -418.915 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.268 local terms energy: -161.873181 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -569.192312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.192312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.365005 (E_RNA) where: Base-Base interactions energy: -428.033 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.020 local terms energy: -142.607079 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -566.609659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.609659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.095802 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.005 local terms energy: -145.567164 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -563.565157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.565157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.029375 (E_RNA) where: Base-Base interactions energy: -413.441 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.001 local terms energy: -150.587044 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -543.873588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.873588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.318347 (E_RNA) where: Base-Base interactions energy: -412.316 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.195 local terms energy: -131.807413 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -45.189 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: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -419.344602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.344602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.841951 (E_RNA) where: Base-Base interactions energy: -315.374 where: short stacking energy: -117.572 Base-Backbone interact. energy: 3.023 local terms energy: -112.491582 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -606.374614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.374614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506837 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.004 local terms energy: -164.445549 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -598.173747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.173747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201755 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.278 local terms energy: -163.166379 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -587.552451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759478 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.004 local terms energy: -160.859124 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.151 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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -584.963218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.963218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.456729 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.001 local terms energy: -152.550344 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -579.353301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.353301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736513 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.129 local terms energy: -150.308098 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -571.766174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.766174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.914384 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.447 local terms energy: -150.163237 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -49.941 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -569.368486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.368486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581268 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.001 local terms energy: -145.600368 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -549.283800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.283800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.894432 (E_RNA) where: Base-Base interactions energy: -415.608 where: short stacking energy: -154.758 Base-Backbone interact. energy: -0.800 local terms energy: -133.486726 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -549.092107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.092107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737676 (E_RNA) where: Base-Base interactions energy: -412.232 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.183 local terms energy: -137.322711 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -43.536 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: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -374.762599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.762599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.370009 (E_RNA) where: Base-Base interactions energy: -274.883 where: short stacking energy: -109.931 Base-Backbone interact. energy: 0.670 local terms energy: -113.157505 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 12.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -613.496733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.496733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.694203 (E_RNA) where: Base-Base interactions energy: -449.435 where: short stacking energy: -175.132 Base-Backbone interact. energy: -0.001 local terms energy: -164.259091 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -49.841 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -602.334770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.962421 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.000 local terms energy: -169.396244 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -595.437078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.722100 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.001 local terms energy: -158.940681 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.650 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: 410 Temperature: 1.050000 Total energy: -587.347372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578619 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.005 local terms energy: -160.945159 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -591.196895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198341 (E_RNA) where: Base-Base interactions energy: -444.015 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.240 local terms energy: -146.943348 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -581.505899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.505899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561419 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.006 local terms energy: -149.230951 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -549.913746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.913746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368953 (E_RNA) where: Base-Base interactions energy: -404.383 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.685 local terms energy: -145.300555 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -564.218242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.218242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506256 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.047 local terms energy: -141.518014 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -558.360981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.360981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.167580 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.002 local terms energy: -155.473153 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -46.858 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: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -384.603686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.603686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.205777 (E_RNA) where: Base-Base interactions energy: -276.942 where: short stacking energy: -105.626 Base-Backbone interact. energy: 0.750 local terms energy: -116.013824 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 7.602 (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: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -604.330789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472494 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.001 local terms energy: -162.022433 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -598.113898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.425611 (E_RNA) where: Base-Base interactions energy: -443.405 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.000 local terms energy: -156.762903 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -595.574931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.574931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.054642 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.122 local terms energy: -166.429314 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -51.422 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: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -587.933965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.933965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.125276 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.013 local terms energy: -154.908522 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -586.919566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.919566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.468883 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.290 local terms energy: -159.404624 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -49.215 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: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -558.372215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688379 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.929 local terms energy: -128.705897 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.754599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.754599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.181706 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.593 local terms energy: -152.790735 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -50.259 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -561.122035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.122035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491600 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.004 local terms energy: -144.501299 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.278 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: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -569.524218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.524218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.783569 (E_RNA) where: Base-Base interactions energy: -409.385 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.033 local terms energy: -160.364720 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -392.763638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.763638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.043118 (E_RNA) where: Base-Base interactions energy: -281.827 where: short stacking energy: -99.827 Base-Backbone interact. energy: 0.384 local terms energy: -122.600650 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 11.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -611.734515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.734515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.950184 (E_RNA) where: Base-Base interactions energy: -440.308 where: short stacking energy: -171.024 Base-Backbone interact. energy: 0.333 local terms energy: -171.974333 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -599.774060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.774060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.960689 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -170.101 Base-Backbone interact. energy: 0.188 local terms energy: -165.580272 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -590.811853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.811853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.006777 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.001 local terms energy: -157.386170 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -587.090268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.090268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.428074 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.629 local terms energy: -163.987859 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -590.053318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.053318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.505530 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.017 local terms energy: -155.875413 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -549.953878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.953878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.666559 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.968 local terms energy: -140.900134 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -575.843365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.843365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356540 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -154.979 Base-Backbone interact. energy: -0.001 local terms energy: -156.953093 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -557.459177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.459177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.078826 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -161.049 Base-Backbone interact. energy: 2.486 local terms energy: -153.132214 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -557.187124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.518376 (E_RNA) where: Base-Base interactions energy: -404.487 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.054 local terms energy: -152.977178 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -405.913003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.913003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.788640 (E_RNA) where: Base-Base interactions energy: -308.160 where: short stacking energy: -112.127 Base-Backbone interact. energy: 6.522 local terms energy: -114.151100 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -608.865107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.865107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.296404 (E_RNA) where: Base-Base interactions energy: -437.851 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.017 local terms energy: -171.428462 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -50.286 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -598.442601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.442601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.759059 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -164.802431 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -51.101 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -598.663075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.663075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.783220 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.000 local terms energy: -150.813583 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -586.792851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.043735 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.656 local terms energy: -153.911231 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -583.602690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.602690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.880872 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.006 local terms energy: -156.180140 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -48.426 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: 413 Temperature: 1.150000 Total energy: -573.311661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.628482 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -163.407 Base-Backbone interact. energy: 1.332 local terms energy: -147.768239 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -548.666269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.666269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.183351 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.123 local terms energy: -144.020975 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -575.528203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.528203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.901255 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.039 local terms energy: -152.083532 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -543.825980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.825980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.005363 (E_RNA) where: Base-Base interactions energy: -405.245 where: short stacking energy: -144.747 Base-Backbone interact. energy: 0.151 local terms energy: -138.911255 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -374.501160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.501160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.046871 (E_RNA) where: Base-Base interactions energy: -276.260 where: short stacking energy: -103.973 Base-Backbone interact. energy: -0.132 local terms energy: -105.655572 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 7.546 (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: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -600.462076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.462076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.689421 (E_RNA) where: Base-Base interactions energy: -443.902 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.074 local terms energy: -156.713005 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -603.122418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.122418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.281809 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.045 local terms energy: -163.817309 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -593.150733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.150733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.317114 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.001 local terms energy: -155.590391 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.515 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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -595.505059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992149 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.408 local terms energy: -160.486519 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -581.827500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.827500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049603 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.002 local terms energy: -156.243053 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -577.879351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.879351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.075876 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.002 local terms energy: -148.346348 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -544.267242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.267242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.525785 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -150.371 Base-Backbone interact. energy: -1.513 local terms energy: -143.040369 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -569.069804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.103831 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.008 local terms energy: -148.438722 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -51.262 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: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -550.320106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.320106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.185618 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.616 local terms energy: -139.342489 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -415.484433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.484433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.510062 (E_RNA) where: Base-Base interactions energy: -305.849 where: short stacking energy: -112.678 Base-Backbone interact. energy: 1.074 local terms energy: -119.734707 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -604.004046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.140954 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.017 local terms energy: -164.450951 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -48.753 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -595.686485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.048508 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.000 local terms energy: -159.097861 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -596.770059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.770059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.050323 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.129 local terms energy: -157.786744 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -596.862204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.862204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.995765 (E_RNA) where: Base-Base interactions energy: -441.905 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.022 local terms energy: -155.339609 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -590.418973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.657541 (E_RNA) where: Base-Base interactions energy: -441.140 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.052 local terms energy: -149.465078 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -51.718 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: 415 Temperature: 1.150000 Total energy: -572.732577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.992868 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.007 local terms energy: -146.684239 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -548.024917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.024917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.291671 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -151.610 Base-Backbone interact. energy: -0.414 local terms energy: -143.660876 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -41.388 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -553.871716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.871716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.018017 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.005 local terms energy: -141.142420 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -50.113 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: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -562.433107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.433107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.791141 (E_RNA) where: Base-Base interactions energy: -408.398 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.505 local terms energy: -153.887892 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -452.324060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.324060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.113019 (E_RNA) where: Base-Base interactions energy: -344.422 where: short stacking energy: -124.849 Base-Backbone interact. energy: 0.107 local terms energy: -111.798456 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -605.586829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.586829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.779345 (E_RNA) where: Base-Base interactions energy: -442.367 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.238 local terms energy: -163.173397 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -599.759117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.759117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.164124 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.239 local terms energy: -162.851925 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -48.764 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: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -590.657500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.657500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.979487 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.002 local terms energy: -164.098531 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -600.844961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.844961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226787 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.055 local terms energy: -163.003648 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.467 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: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -580.736391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.736391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967455 (E_RNA) where: Base-Base interactions energy: -425.464 where: short stacking energy: -162.988 Base-Backbone interact. energy: 0.115 local terms energy: -155.989692 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -579.957118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.957118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.429400 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.291 local terms energy: -159.353666 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.747 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: 416 Temperature: 1.200000 Total energy: -560.740610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.740610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.002200 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.004 local terms energy: -148.434547 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -540.644960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.644960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250255 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.453 local terms energy: -131.930937 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -552.372523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.372523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.382952 (E_RNA) where: Base-Base interactions energy: -407.466 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.001 local terms energy: -145.916246 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -491.649366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.649366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.765300 (E_RNA) where: Base-Base interactions energy: -369.223 where: short stacking energy: -142.931 Base-Backbone interact. energy: 2.012 local terms energy: -126.554619 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -38.464 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -605.005984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.005984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.091445 (E_RNA) where: Base-Base interactions energy: -442.699 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.217 local terms energy: -162.175167 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -595.301589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.301589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.890780 (E_RNA) where: Base-Base interactions energy: -437.854 where: short stacking energy: -175.391 Base-Backbone interact. energy: -0.001 local terms energy: -158.036158 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -593.856059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.856059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.171695 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.005 local terms energy: -168.908273 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -588.299020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.299020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.476827 (E_RNA) where: Base-Base interactions energy: -445.095 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.001 local terms energy: -143.923431 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -581.435478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.435478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.696627 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.002 local terms energy: -148.862544 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -581.784310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974678 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.239 local terms energy: -151.722574 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -562.580112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.580112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384361 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.041 local terms energy: -140.749065 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -563.104280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.034834 (E_RNA) where: Base-Base interactions energy: -421.846 where: short stacking energy: -163.320 Base-Backbone interact. energy: 0.589 local terms energy: -144.507009 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.931 (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: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -530.427586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.427586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.604317 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.479 local terms energy: -132.526512 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -45.062 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: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -485.878293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.878293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.983003 (E_RNA) where: Base-Base interactions energy: -365.587 where: short stacking energy: -133.656 Base-Backbone interact. energy: 1.048 local terms energy: -122.444515 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -605.166098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.166098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.349867 (E_RNA) where: Base-Base interactions energy: -447.349 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.600 local terms energy: -157.400189 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.220 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: 418 Temperature: 0.950000 Total energy: -598.692488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.692488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917850 (E_RNA) where: Base-Base interactions energy: -442.068 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.000 local terms energy: -156.849543 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -588.846478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.933396 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.004 local terms energy: -154.432789 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -589.944976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.944976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.389722 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.161 local terms energy: -154.799849 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -571.666351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.666351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.413271 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -163.700 Base-Backbone interact. energy: 0.095 local terms energy: -150.198935 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -48.185 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: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -574.485452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.881764 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.001 local terms energy: -158.178399 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.187 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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -578.448322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.448322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813350 (E_RNA) where: Base-Base interactions energy: -438.615 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.295 local terms energy: -139.903716 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -566.035312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.035312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.559525 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.001 local terms energy: -149.871427 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -514.611577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.611577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.355313 (E_RNA) where: Base-Base interactions energy: -387.577 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.295 local terms energy: -127.483277 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -520.835860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.835860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.443613 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -143.106 Base-Backbone interact. energy: -1.014 local terms energy: -128.722562 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -43.646 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: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -605.589521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.589521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.697020 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.005 local terms energy: -165.357483 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.661 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: 419 Temperature: 0.950000 Total energy: -597.674078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.674078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.003333 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.012 local terms energy: -160.413943 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -596.205229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.205229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.494557 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.001 local terms energy: -161.051100 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -590.896540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023424 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.001 local terms energy: -157.705912 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -49.002 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -591.521812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.521812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.046811 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.124 local terms energy: -157.245385 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.651 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: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -579.868046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.868046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.227020 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.001 local terms energy: -154.049402 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -574.943432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.293623 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.001 local terms energy: -154.571576 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -49.066 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: 419 Temperature: 1.250000 Total energy: -501.763292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.763292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.572834 (E_RNA) where: Base-Base interactions energy: -369.432 where: short stacking energy: -134.514 Base-Backbone interact. energy: 0.364 local terms energy: -133.505031 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -39.506 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -558.983864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.983864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.252545 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -156.357 Base-Backbone interact. energy: 0.168 local terms energy: -142.936225 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -521.127992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.127992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.312157 (E_RNA) where: Base-Base interactions energy: -377.392 where: short stacking energy: -147.911 Base-Backbone interact. energy: -1.210 local terms energy: -143.709993 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -600.887981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.887981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.953578 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -171.664 Base-Backbone interact. energy: 1.126 local terms energy: -159.918078 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -598.496229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.496229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917943 (E_RNA) where: Base-Base interactions energy: -441.601 where: short stacking energy: -178.032 Base-Backbone interact. energy: -0.813 local terms energy: -156.504082 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.528 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: 420 Temperature: 1.000000 Total energy: -598.760611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.906952 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.001 local terms energy: -154.322352 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -588.319468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.319468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.229862 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.012 local terms energy: -158.716175 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -47.677 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -582.330208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.330208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496666 (E_RNA) where: Base-Base interactions energy: -415.861 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.001 local terms energy: -166.634413 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -573.656014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.656014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217027 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.000 local terms energy: -148.828615 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.651 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: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -564.940719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.940719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.112007 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.001 local terms energy: -141.674875 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -491.850610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.850610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.728634 (E_RNA) where: Base-Base interactions energy: -374.151 where: short stacking energy: -135.537 Base-Backbone interact. energy: -0.886 local terms energy: -117.692412 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -30.969 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: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -552.160170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.852728 (E_RNA) where: Base-Base interactions energy: -408.638 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.073 local terms energy: -144.141923 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -49.071 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: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -535.103756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.103756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.445535 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.017 local terms energy: -133.059286 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -42.502 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: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -597.186431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.186431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356466 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.002 local terms energy: -159.416996 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.890 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: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -603.195449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.195449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.361366 (E_RNA) where: Base-Base interactions energy: -445.698 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.000 local terms energy: -157.663177 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -598.837475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.837475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.245475 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.003 local terms energy: -164.686088 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.145 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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -599.484486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.484486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.503222 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.125 local terms energy: -160.414056 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -51.176 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: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -586.040537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.040537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.420820 (E_RNA) where: Base-Base interactions energy: -433.089 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.240 local terms energy: -153.092524 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.449 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: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -563.482605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.703752 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.053 local terms energy: -140.005694 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -570.462940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648032 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.001 local terms energy: -147.333952 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -570.463722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892072 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -158.812 Base-Backbone interact. energy: 3.603 local terms energy: -157.356808 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -485.071852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.071852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.746103 (E_RNA) where: Base-Base interactions energy: -366.714 where: short stacking energy: -124.967 Base-Backbone interact. energy: 0.713 local terms energy: -119.745117 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -530.175007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.175007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.686539 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.538 local terms energy: -122.321701 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -609.780294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.780294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.037062 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.000 local terms energy: -170.420201 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -600.710150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.875992 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -164.123 Base-Backbone interact. energy: 0.020 local terms energy: -166.284657 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -594.145929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.145929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.460257 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.001 local terms energy: -160.127072 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -588.393972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.393972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.712295 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -166.000 Base-Backbone interact. energy: 0.757 local terms energy: -157.816010 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -577.073089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.427689 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.156 local terms energy: -156.468202 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -49.277 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: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -560.848286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.848286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.167468 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.002 local terms energy: -138.009551 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -45.969 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -572.109033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.402566 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.003 local terms energy: -150.490947 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.096 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: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -557.880777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.880777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.428137 (E_RNA) where: Base-Base interactions energy: -408.053 where: short stacking energy: -154.531 Base-Backbone interact. energy: 0.198 local terms energy: -151.034262 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -517.680441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.680441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.398991 (E_RNA) where: Base-Base interactions energy: -394.845 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.172 local terms energy: -123.381227 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -43.924 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: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -467.287883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.287883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.084868 (E_RNA) where: Base-Base interactions energy: -356.644 where: short stacking energy: -125.355 Base-Backbone interact. energy: 0.632 local terms energy: -113.073762 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -30.581 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: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -609.910512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.910512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.030261 (E_RNA) where: Base-Base interactions energy: -449.131 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.289 local terms energy: -160.610224 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -594.194747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791715 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.290 local terms energy: -155.300194 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -591.360056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.360056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.611464 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.304 local terms energy: -155.562312 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -584.928826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.198930 (E_RNA) where: Base-Base interactions energy: -419.949 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.006 local terms energy: -165.244228 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -579.952524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.286049 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.005 local terms energy: -155.666968 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -586.991899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.182029 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.005 local terms energy: -164.001905 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -557.180666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.180666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.599840 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -163.051 Base-Backbone interact. energy: 0.484 local terms energy: -129.699280 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -566.770093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.770093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.267888 (E_RNA) where: Base-Base interactions energy: -418.311 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.323 local terms energy: -148.633903 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -523.634761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.634761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.239955 (E_RNA) where: Base-Base interactions energy: -394.438 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.187 local terms energy: -129.615864 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -480.719966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.719966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.627736 (E_RNA) where: Base-Base interactions energy: -371.590 where: short stacking energy: -129.338 Base-Backbone interact. energy: -0.417 local terms energy: -109.620751 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -610.873833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.873833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.038063 (E_RNA) where: Base-Base interactions energy: -442.981 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.001 local terms energy: -168.055561 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -50.314 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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -592.686612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.686612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.934157 (E_RNA) where: Base-Base interactions energy: -436.586 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.044 local terms energy: -156.711392 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -593.738851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.738851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.854275 (E_RNA) where: Base-Base interactions energy: -437.757 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.002 local terms energy: -156.095136 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.050 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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -594.346616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.346616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.578471 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.295 local terms energy: -155.775379 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.110 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -580.101793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.669027 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.279 local terms energy: -154.806812 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.608 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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -587.296931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.639579 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.002 local terms energy: -157.128384 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -574.385912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.385912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.718108 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.082 local terms energy: -147.855357 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -558.670945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.670945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.033777 (E_RNA) where: Base-Base interactions energy: -409.507 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.175 local terms energy: -149.351984 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -521.861588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.861588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.450774 (E_RNA) where: Base-Base interactions energy: -396.791 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.885 local terms energy: -124.774693 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -41.146 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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -463.992271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.992271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.169385 (E_RNA) where: Base-Base interactions energy: -346.339 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.258 local terms energy: -119.572463 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -612.202279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.202279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.362193 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.001 local terms energy: -170.028588 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -49.586 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: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -603.366024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.366024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.577933 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.001 local terms energy: -167.587516 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -587.694377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.694377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.827960 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.035 local terms energy: -163.001984 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.027 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: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -590.928068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.928068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.647266 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.000 local terms energy: -160.226857 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -50.749 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: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -584.772783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.772783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.899122 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.006 local terms energy: -152.802721 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -568.522248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.522248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.727509 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.125 local terms energy: -143.160035 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -571.885585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.885585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.024079 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.001 local terms energy: -146.926008 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.741 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -525.586459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.586459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.971854 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.257 local terms energy: -125.461137 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -559.087514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.087514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.004074 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.020 local terms energy: -146.851766 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -49.685 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: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -480.215990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.215990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.878028 (E_RNA) where: Base-Base interactions energy: -360.248 where: short stacking energy: -122.196 Base-Backbone interact. energy: -0.201 local terms energy: -120.428799 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -32.892 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: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -605.544885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.544885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.466119 (E_RNA) where: Base-Base interactions energy: -446.947 where: short stacking energy: -174.925 Base-Backbone interact. energy: -0.002 local terms energy: -159.516902 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -616.970544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.970544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.115870 (E_RNA) where: Base-Base interactions energy: -442.097 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.001 local terms energy: -175.098291 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -599.190801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.190801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348889 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.000 local terms energy: -164.492715 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.192 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: 426 Temperature: 1.050000 Total energy: -587.910992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.910992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.913979 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -170.286 Base-Backbone interact. energy: 0.594 local terms energy: -152.867224 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -582.670606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.885567 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.001 local terms energy: -146.107987 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.829 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -579.043027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.043027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.390762 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.009 local terms energy: -145.084625 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -575.122565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.122565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538716 (E_RNA) where: Base-Base interactions energy: -418.192 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.404 local terms energy: -156.942925 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -49.704 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: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -534.378873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.378873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.485451 (E_RNA) where: Base-Base interactions energy: -400.965 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.863 local terms energy: -133.060660 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -553.712925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.712925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116861 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.881 local terms energy: -145.042309 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -458.204335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.204335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.473499 (E_RNA) where: Base-Base interactions energy: -345.387 where: short stacking energy: -131.675 Base-Backbone interact. energy: -0.684 local terms energy: -114.403045 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 2.269 (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: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -604.805786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.805786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.863432 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.126 local terms energy: -159.388330 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -604.532625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.532625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.652875 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.001 local terms energy: -169.776922 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -604.083091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.191064 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.280 local terms energy: -162.791047 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.413 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -592.473846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.473846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.658229 (E_RNA) where: Base-Base interactions energy: -436.395 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.001 local terms energy: -156.262193 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -50.477 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -580.014264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.014264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.268621 (E_RNA) where: Base-Base interactions energy: -428.416 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.133 local terms energy: -151.719539 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -588.016765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.016765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.621228 (E_RNA) where: Base-Base interactions energy: -429.162 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.000 local terms energy: -159.458899 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.062 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -578.424835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.424835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.662225 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.444 local terms energy: -153.937956 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -556.649542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.649542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.835190 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.164 local terms energy: -142.585886 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -46.751 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: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -525.328143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.328143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.461471 (E_RNA) where: Base-Base interactions energy: -382.393 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.035 local terms energy: -144.076408 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -477.953513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.953513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.855783 (E_RNA) where: Base-Base interactions energy: -360.706 where: short stacking energy: -126.954 Base-Backbone interact. energy: -0.089 local terms energy: -118.060761 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -35.813 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: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -603.274114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476757 (E_RNA) where: Base-Base interactions energy: -441.857 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.000 local terms energy: -161.619388 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -602.052148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.052148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.292928 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.001 local terms energy: -163.021912 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -596.036909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.036909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.420999 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.373 local terms energy: -151.797271 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -52.329 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -584.002037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.002037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011405 (E_RNA) where: Base-Base interactions energy: -424.509 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.001 local terms energy: -159.501317 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -583.096596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.096596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.218636 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.001 local terms energy: -144.970275 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -50.397 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -577.260213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.260213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.499582 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.223 local terms energy: -148.355818 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -575.077902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.077902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.424639 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.001 local terms energy: -143.832662 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -560.515207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.515207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170540 (E_RNA) where: Base-Base interactions energy: -410.346 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.001 local terms energy: -150.823326 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -479.811413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.811413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.693210 (E_RNA) where: Base-Base interactions energy: -364.116 where: short stacking energy: -125.741 Base-Backbone interact. energy: 3.165 local terms energy: -121.742277 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -532.367069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.367069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.857096 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.948 local terms energy: -142.186706 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -604.742123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.742123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.054562 (E_RNA) where: Base-Base interactions energy: -441.348 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.413 local terms energy: -163.294121 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.700 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -605.435203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.435203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.465948 (E_RNA) where: Base-Base interactions energy: -452.692 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.291 local terms energy: -152.483480 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -598.561045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.561045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.765546 (E_RNA) where: Base-Base interactions energy: -441.748 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.001 local terms energy: -157.016134 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -49.581 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: 429 Temperature: 1.050000 Total energy: -587.330080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.330080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.683414 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.001 local terms energy: -154.313481 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -51.433 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: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -583.682523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.182505 (E_RNA) where: Base-Base interactions energy: -429.328 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.003 local terms energy: -156.347521 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -570.814344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.814344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.058911 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.002 local terms energy: -152.104317 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -570.295300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.295300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.854401 (E_RNA) where: Base-Base interactions energy: -418.653 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.477 local terms energy: -151.724397 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.260 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -568.402072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.402072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.619845 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.001 local terms energy: -149.547856 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -479.620334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.620334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.883056 (E_RNA) where: Base-Base interactions energy: -359.690 where: short stacking energy: -136.973 Base-Backbone interact. energy: -0.102 local terms energy: -123.091605 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -36.577 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: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -521.227769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.227769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.925281 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.912 local terms energy: -120.912846 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -605.769792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.769792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.907693 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -175.258 Base-Backbone interact. energy: -0.074 local terms energy: -158.766037 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -606.847195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.847195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949518 (E_RNA) where: Base-Base interactions energy: -445.198 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.044 local terms energy: -161.706978 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -51.964 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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.887063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.887063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.055511 (E_RNA) where: Base-Base interactions energy: -447.624 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.003 local terms energy: -149.428301 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.240 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -592.026656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.026656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.141912 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.004 local terms energy: -159.132120 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -583.160330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.160330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657836 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.047 local terms energy: -161.436257 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -580.091602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.091602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270418 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.000 local terms energy: -151.160898 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.342 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: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -578.099288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.099288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.463900 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.001 local terms energy: -158.014053 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.278 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: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -549.319145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.319145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.986969 (E_RNA) where: Base-Base interactions energy: -405.707 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.002 local terms energy: -144.278559 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -526.780542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.780542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.100688 (E_RNA) where: Base-Base interactions energy: -390.746 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.381 local terms energy: -135.973749 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -42.489 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: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -485.988046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.988046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.849818 (E_RNA) where: Base-Base interactions energy: -368.919 where: short stacking energy: -131.784 Base-Backbone interact. energy: -0.591 local terms energy: -117.340278 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -611.918491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.918491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.008062 (E_RNA) where: Base-Base interactions energy: -444.322 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.290 local terms energy: -167.396618 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -597.097629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.097629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452887 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.003 local terms energy: -163.588016 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -589.578513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.925906 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.003 local terms energy: -157.883518 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -598.970877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.970877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.414901 (E_RNA) where: Base-Base interactions energy: -436.056 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.000 local terms energy: -163.358649 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -585.696906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.696906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.122230 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.239 local terms energy: -162.093697 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -574.785826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.785826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955048 (E_RNA) where: Base-Base interactions energy: -433.838 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.001 local terms energy: -141.115706 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -572.481277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.481277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.845936 (E_RNA) where: Base-Base interactions energy: -425.912 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.082 local terms energy: -146.851456 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -47.771 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: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -520.424318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.424318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.616875 (E_RNA) where: Base-Base interactions energy: -390.898 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.608 local terms energy: -134.111478 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -544.108639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.455524 (E_RNA) where: Base-Base interactions energy: -407.811 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.005 local terms energy: -138.642909 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -488.132271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.132271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.692226 (E_RNA) where: Base-Base interactions energy: -357.385 where: short stacking energy: -128.827 Base-Backbone interact. energy: 0.318 local terms energy: -136.625204 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 5.560 (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: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -599.101405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.101405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252618 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.008 local terms energy: -165.118430 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -50.553 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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -611.592577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.592577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.944506 (E_RNA) where: Base-Base interactions energy: -441.886 where: short stacking energy: -173.662 Base-Backbone interact. energy: -0.001 local terms energy: -171.714580 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -606.972313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.972313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.580766 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.009 local terms energy: -167.098844 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.063 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: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -592.040234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.040234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.194427 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.000 local terms energy: -158.719158 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -583.903574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.903574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514499 (E_RNA) where: Base-Base interactions energy: -428.638 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.000 local terms energy: -155.876368 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -573.326811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.326811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686619 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.124 local terms energy: -146.811161 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -49.470 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -583.978807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.978807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.684043 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.280 local terms energy: -156.820912 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -539.670194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.670194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.034330 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.049 local terms energy: -131.384640 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -551.807979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.807979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.376726 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.116 local terms energy: -147.072493 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -464.991785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.991785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.388105 (E_RNA) where: Base-Base interactions energy: -349.920 where: short stacking energy: -126.590 Base-Backbone interact. energy: 1.073 local terms energy: -117.541051 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -608.119095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.275895 (E_RNA) where: Base-Base interactions energy: -439.129 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.001 local terms energy: -169.145628 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -51.044 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: 433 Temperature: 0.950000 Total energy: -604.702807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.702807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.737911 (E_RNA) where: Base-Base interactions energy: -442.239 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.042 local terms energy: -162.456799 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.828 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -592.294146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.294146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452909 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.002 local terms energy: -157.179169 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.034 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: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -588.653916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.653916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163221 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.001 local terms energy: -163.929879 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -49.728 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: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -588.713661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.713661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.890576 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.617 local terms energy: -164.592082 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.476 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: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -579.068536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.068536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.412307 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.293 local terms energy: -149.263914 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -575.654817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.654817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900212 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.003 local terms energy: -147.448575 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -552.122405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.122405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.708806 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.642 local terms energy: -137.699201 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -542.763858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.763858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.237567 (E_RNA) where: Base-Base interactions energy: -411.844 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.257 local terms energy: -131.137066 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -472.336070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.336070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.117007 (E_RNA) where: Base-Base interactions energy: -340.552 where: short stacking energy: -124.716 Base-Backbone interact. energy: -0.294 local terms energy: -137.270945 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -606.114102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.114102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.254292 (E_RNA) where: Base-Base interactions energy: -444.219 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.002 local terms energy: -162.033228 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -609.600138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.600138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.789421 (E_RNA) where: Base-Base interactions energy: -444.392 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.002 local terms energy: -165.395236 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -21.356 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: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -596.235172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.589862 (E_RNA) where: Base-Base interactions energy: -436.070 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.002 local terms energy: -160.518129 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -591.120149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.368118 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.013 local terms energy: -154.363160 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -582.152734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437611 (E_RNA) where: Base-Base interactions energy: -429.218 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.001 local terms energy: -153.218855 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -576.121130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.121130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.730855 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.342 local terms energy: -154.907563 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -49.961 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: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -568.725130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.725130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.275388 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.124 local terms energy: -142.879925 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -555.010176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.010176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.206473 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.315 local terms energy: -132.013582 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -46.094 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -527.449356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.449356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.421976 (E_RNA) where: Base-Base interactions energy: -388.083 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.922 local terms energy: -139.417064 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -474.827201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.827201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.477392 (E_RNA) where: Base-Base interactions energy: -336.911 where: short stacking energy: -128.062 Base-Backbone interact. energy: -0.306 local terms energy: -140.260720 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -39.459 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: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -602.641567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.641567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815914 (E_RNA) where: Base-Base interactions energy: -438.287 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.131 local terms energy: -164.397881 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -599.516752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.516752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.692143 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.001 local terms energy: -157.367923 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -610.817077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.817077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.875157 (E_RNA) where: Base-Base interactions energy: -448.122 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.000 local terms energy: -162.752772 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -48.901 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -584.232460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.232460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610102 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.124 local terms energy: -152.649405 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -580.443328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653528 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.002 local terms energy: -155.081399 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -578.882166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.882166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287721 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.124 local terms energy: -158.811593 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -559.802853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194850 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.212 local terms energy: -156.340248 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -532.212490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.212490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.385502 (E_RNA) where: Base-Base interactions energy: -391.496 where: short stacking energy: -141.617 Base-Backbone interact. energy: -0.703 local terms energy: -140.479023 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -551.841933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.401242 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.012 local terms energy: -133.999670 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -49.303 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -490.242183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.242183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.427400 (E_RNA) where: Base-Base interactions energy: -365.674 where: short stacking energy: -136.699 Base-Backbone interact. energy: -0.115 local terms energy: -126.639294 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.357014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.357014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452470 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.122 local terms energy: -168.254001 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -591.822338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.822338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.039218 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.002 local terms energy: -155.219098 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -590.676922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.676922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938784 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.003 local terms energy: -162.473962 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -596.758683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.758683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.948146 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.001 local terms energy: -163.270046 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -50.764 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -585.995267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273601 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.001 local terms energy: -156.177377 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -49.504 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -572.493513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.493513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.856957 (E_RNA) where: Base-Base interactions energy: -423.890 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.157 local terms energy: -148.810271 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -46.172 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: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -568.259820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.259820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585555 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.000 local terms energy: -152.464709 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -528.485768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.485768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.667633 (E_RNA) where: Base-Base interactions energy: -406.204 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.448 local terms energy: -133.530109 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 11.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -548.093000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.093000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734691 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.020 local terms energy: -142.380997 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -548.084973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.084973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.594718 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.015 local terms energy: -139.470224 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -46.830 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -601.707004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.707004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.830765 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.527 local terms energy: -164.126883 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -598.367212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.367212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709486 (E_RNA) where: Base-Base interactions energy: -441.928 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.282 local terms energy: -156.499493 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -595.965222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.965222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124484 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.001 local terms energy: -156.930785 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.160 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: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -590.326569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.326569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.859214 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.123 local terms energy: -158.893235 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -588.179913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.179913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.409094 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.000 local terms energy: -155.054011 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -575.031414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.031414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327917 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.125 local terms energy: -153.538978 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -574.420832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762048 (E_RNA) where: Base-Base interactions energy: -418.778 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.000 local terms energy: -157.258296 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -550.592780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.412871 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -147.305 Base-Backbone interact. energy: 0.891 local terms energy: -142.297116 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -46.356 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -519.751330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.751330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.780086 (E_RNA) where: Base-Base interactions energy: -381.301 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.290 local terms energy: -140.831368 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -556.033522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.033522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.180511 (E_RNA) where: Base-Base interactions energy: -406.041 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.006 local terms energy: -150.133697 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -596.837953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.837953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.167828 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.001 local terms energy: -159.546916 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -599.115817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.364611 (E_RNA) where: Base-Base interactions energy: -441.338 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.001 local terms energy: -158.025574 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -51.211 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: 438 Temperature: 1.000000 Total energy: -600.579813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.821459 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.003 local terms energy: -156.922642 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -587.933798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.933798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.108743 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.045 local terms energy: -153.942654 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -585.536626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.687679 (E_RNA) where: Base-Base interactions energy: -431.121 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.413 local terms energy: -154.153566 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.282 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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -583.099423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.099423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.441056 (E_RNA) where: Base-Base interactions energy: -422.763 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.000 local terms energy: -160.939088 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -574.320752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.320752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.618998 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.252 local terms energy: -134.570056 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -47.715 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: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -551.272619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.272619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.925546 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.141 local terms energy: -143.630754 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.005 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: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -556.063788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.063788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.708842 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.487 local terms energy: -145.363421 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -516.046239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.046239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.744235 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.003 local terms energy: -135.577107 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -607.076649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.076649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.246930 (E_RNA) where: Base-Base interactions energy: -448.161 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.289 local terms energy: -158.796918 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -593.284996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.284996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701252 (E_RNA) where: Base-Base interactions energy: -433.225 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.411 local terms energy: -160.064779 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -593.143816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.257216 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.211 local terms energy: -154.606809 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -593.372844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.372844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.518652 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.001 local terms energy: -154.481129 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -589.133122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.133122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463566 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.001 local terms energy: -161.132327 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -568.653098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.653098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.788078 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.001 local terms energy: -131.482801 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -45.998 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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -568.249893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.249893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.406298 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.001 local terms energy: -143.330488 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.466 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -568.255849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.708783 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.012 local terms energy: -150.588332 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -555.724619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.724619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.157231 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.045 local terms energy: -143.831617 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -518.954812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.954812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.018970 (E_RNA) where: Base-Base interactions energy: -379.825 where: short stacking energy: -138.778 Base-Backbone interact. energy: -0.590 local terms energy: -139.604402 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -44.162 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: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -596.764991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.764991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.138604 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.001 local terms energy: -152.617793 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -601.499006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.499006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.722932 (E_RNA) where: Base-Base interactions energy: -442.616 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.122 local terms energy: -158.984839 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.596 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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -587.049056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.279168 (E_RNA) where: Base-Base interactions energy: -431.542 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.458 local terms energy: -155.279697 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -595.865728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.865728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.905686 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.001 local terms energy: -152.951398 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -588.864316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.107959 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.009 local terms energy: -156.281077 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -573.696975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.940237 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.004 local terms energy: -146.307766 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -563.467743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707002 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.108 local terms energy: -151.060731 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -564.172290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.172290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.442648 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.788 local terms energy: -145.844059 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -558.210785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.210785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.944586 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.001 local terms energy: -147.546353 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -49.931 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -515.293401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.293401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.530913 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -146.901 Base-Backbone interact. energy: -0.029 local terms energy: -120.957448 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -603.484346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.484346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915469 (E_RNA) where: Base-Base interactions energy: -443.095 where: short stacking energy: -171.842 Base-Backbone interact. energy: -0.008 local terms energy: -160.812599 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -601.015763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.015763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.100851 (E_RNA) where: Base-Base interactions energy: -442.688 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.001 local terms energy: -158.411618 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -590.449369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.449369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779691 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.043 local terms energy: -158.009629 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -593.351662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.637111 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.004 local terms energy: -156.644435 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -49.006 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -585.119945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.119945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.396387 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.004 local terms energy: -156.833864 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -572.079395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.513864 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.004 local terms energy: -150.361998 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -565.505701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.505701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.761725 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.015 local terms energy: -144.689556 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -560.782024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.782024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.266527 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.122 local terms energy: -151.554140 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -46.353 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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -562.286319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.286319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038900 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.029 local terms energy: -150.897049 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -49.401 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -515.153006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.153006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.601197 (E_RNA) where: Base-Base interactions energy: -398.910 where: short stacking energy: -145.181 Base-Backbone interact. energy: -0.128 local terms energy: -116.563146 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -609.448002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.448002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.617292 (E_RNA) where: Base-Base interactions energy: -442.579 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.000 local terms energy: -167.037428 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.636 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: 442 Temperature: 0.950000 Total energy: -599.663322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.663322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.845449 (E_RNA) where: Base-Base interactions energy: -440.917 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.003 local terms energy: -158.926082 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.937 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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -598.161229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.161229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.548416 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.001 local terms energy: -163.650936 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -595.267855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.267855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.386092 (E_RNA) where: Base-Base interactions energy: -436.912 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.413 local terms energy: -158.060802 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -580.976310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.976310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.228005 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.006 local terms energy: -154.545244 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -50.737 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: 442 Temperature: 1.150000 Total energy: -583.145145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.145145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.233784 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.157 local terms energy: -155.611232 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -564.840355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.508785 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.001 local terms energy: -142.680035 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -571.835219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.835219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.971208 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.002 local terms energy: -155.624039 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -546.032812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.032812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.368558 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.001 local terms energy: -138.083577 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -549.990086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.990086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.363426 (E_RNA) where: Base-Base interactions energy: -403.438 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.001 local terms energy: -146.924492 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.503 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: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -609.575817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.575817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.897170 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.001 local terms energy: -170.131045 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -604.967658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.188759 (E_RNA) where: Base-Base interactions energy: -442.260 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.000 local terms energy: -163.132820 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -591.505140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.505140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.832156 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.003 local terms energy: -163.372881 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -46.974 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -587.341605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.989077 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -173.593 Base-Backbone interact. energy: -0.006 local terms energy: -157.512570 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -589.472205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.472205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.836217 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.135 local terms energy: -157.100808 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.409 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: 443 Temperature: 1.150000 Total energy: -576.972255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280136 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.003 local terms energy: -147.837035 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -567.709099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.709099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008407 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.002 local terms energy: -147.467780 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -554.223113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.223113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.070697 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.002 local terms energy: -140.174782 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -555.851780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.851780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.161591 (E_RNA) where: Base-Base interactions energy: -422.288 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.005 local terms energy: -133.869249 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -546.896405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.896405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.091606 (E_RNA) where: Base-Base interactions energy: -408.954 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.385 local terms energy: -137.752787 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -610.013451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.013451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.166909 (E_RNA) where: Base-Base interactions energy: -441.867 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.001 local terms energy: -168.298933 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -50.427 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: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -596.697749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.697749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.149889 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.001 local terms energy: -158.366033 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -590.261820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.261820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350530 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.002 local terms energy: -151.317644 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.535 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: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -581.853739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.032599 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.002 local terms energy: -157.119071 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.264 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: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -575.149608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.268983 (E_RNA) where: Base-Base interactions energy: -428.349 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.085 local terms energy: -147.943532 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -579.653554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.936523 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.013 local terms energy: -147.015687 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -51.652 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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -560.084776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.332246 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.165 local terms energy: -144.338817 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -47.541 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: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -567.416224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.416224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.703201 (E_RNA) where: Base-Base interactions energy: -411.052 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.001 local terms energy: -156.650768 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -555.142674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.142674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.269314 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -164.079 Base-Backbone interact. energy: 0.184 local terms energy: -138.549986 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -535.614539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.614539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.842039 (E_RNA) where: Base-Base interactions energy: -402.569 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.280 local terms energy: -133.959008 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -607.044425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.044425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.284659 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.282 local terms energy: -170.189583 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -52.817 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -594.361487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.361487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025278 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.001 local terms energy: -154.290713 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -594.548228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.548228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948723 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.042 local terms energy: -163.747074 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -51.947 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -585.746152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.746152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.906210 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.002 local terms energy: -162.154164 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -580.842682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.842682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056876 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.122 local terms energy: -153.143062 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -586.867080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.867080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.354281 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.043 local terms energy: -154.824068 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.580 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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -559.432386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245231 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -160.806 Base-Backbone interact. energy: 1.422 local terms energy: -145.725106 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -552.809138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.881126 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.281 local terms energy: -138.412639 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -560.626815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040909 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.003 local terms energy: -138.594572 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -48.620 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -537.497583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.497583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.879251 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -146.458 Base-Backbone interact. energy: -0.317 local terms energy: -142.497310 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -45.465 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: 446 Temperature: 0.900000 Total energy: -614.802046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.802046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.043270 (E_RNA) where: Base-Base interactions energy: -449.848 where: short stacking energy: -176.264 Base-Backbone interact. energy: -0.314 local terms energy: -164.881579 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -48.906 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: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -598.347127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.347127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.584182 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.001 local terms energy: -159.877883 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -49.307 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -588.709378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.709378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.907183 (E_RNA) where: Base-Base interactions energy: -444.273 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.041 local terms energy: -144.592645 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -590.672511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.672511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.213445 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.157 local terms energy: -159.828861 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -581.729097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.729097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.998432 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.012 local terms energy: -152.044125 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -579.817899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.350782 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.081 local terms energy: -158.774935 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -564.941143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.941143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612563 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.156 local terms energy: -147.143335 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -556.350674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.350674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.698158 (E_RNA) where: Base-Base interactions energy: -418.849 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.003 local terms energy: -137.846000 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -552.163296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.163296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.437752 (E_RNA) where: Base-Base interactions energy: -412.671 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.068 local terms energy: -142.867566 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -540.356120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.356120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.636084 (E_RNA) where: Base-Base interactions energy: -404.140 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.005 local terms energy: -136.491644 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -48.867 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -609.693629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.693629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.735788 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.004 local terms energy: -171.110541 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -52.599 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: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -595.522734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.522734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.700047 (E_RNA) where: Base-Base interactions energy: -442.251 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.003 local terms energy: -153.446052 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -588.227541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.414681 (E_RNA) where: Base-Base interactions energy: -440.848 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.013 local terms energy: -147.657243 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.187 (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: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -593.264402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.264402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.478565 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.005 local terms energy: -156.670921 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -577.655194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.655194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813189 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.005 local terms energy: -150.399429 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -567.905882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.905882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.218433 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.001 local terms energy: -150.824761 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.385 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: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -569.371220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.539410 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.007 local terms energy: -154.220170 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -49.836 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: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -561.885592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.885592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.026287 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.044 local terms energy: -151.567598 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -555.548172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.548172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.713791 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.001 local terms energy: -142.772796 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -45.806 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: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -545.538346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.538346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.826746 (E_RNA) where: Base-Base interactions energy: -408.175 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.004 local terms energy: -137.648440 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.996 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: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -605.639854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.639854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.739234 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -172.722 Base-Backbone interact. energy: -0.239 local terms energy: -164.921990 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -597.687338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.687338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.820478 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.156 local terms energy: -161.321369 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -597.961301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.961301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.339015 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -164.223 Base-Backbone interact. energy: 0.232 local terms energy: -169.754167 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.244 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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -580.069114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.069114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.449197 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.027 local terms energy: -151.401467 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.319 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: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -580.650235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.650235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.742464 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.002 local terms energy: -151.375152 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -568.078413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.078413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.479680 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.575 local terms energy: -146.596416 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -559.440461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.440461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839023 (E_RNA) where: Base-Base interactions energy: -419.141 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.880 local terms energy: -139.818204 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -46.612 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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -561.980666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.980666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.535267 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.305 local terms energy: -142.297572 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -49.617 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: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -555.814139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.814139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.378132 (E_RNA) where: Base-Base interactions energy: -407.501 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.001 local terms energy: -149.748718 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -540.338038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.338038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.727586 (E_RNA) where: Base-Base interactions energy: -401.444 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.018 local terms energy: -139.266096 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.078 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: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -601.275266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.660825 (E_RNA) where: Base-Base interactions energy: -440.529 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.003 local terms energy: -161.128410 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -605.006438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.006438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.440082 (E_RNA) where: Base-Base interactions energy: -441.129 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.000 local terms energy: -164.310227 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -595.328597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573480 (E_RNA) where: Base-Base interactions energy: -435.551 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.030 local terms energy: -159.992320 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.593 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: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -587.594881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.594881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.878881 (E_RNA) where: Base-Base interactions energy: -430.049 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.001 local terms energy: -157.829283 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.367 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: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -573.262307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.547400 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -160.612 Base-Backbone interact. energy: 2.192 local terms energy: -151.656509 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -551.880723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.409932 (E_RNA) where: Base-Base interactions energy: -411.355 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.003 local terms energy: -141.052345 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -565.380784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.659712 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.240 local terms energy: -147.531343 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -47.993 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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -552.657511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.657511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.981713 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -155.643 Base-Backbone interact. energy: 0.076 local terms energy: -138.864052 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -556.219310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.219310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.885597 (E_RNA) where: Base-Base interactions energy: -409.888 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.003 local terms energy: -146.994781 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -46.577 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: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -542.397376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.706318 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.024 local terms energy: -136.538954 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -605.910663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.910663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.350032 (E_RNA) where: Base-Base interactions energy: -440.932 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.575 local terms energy: -164.842723 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.062 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: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -602.411697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.411697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.665490 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.000 local terms energy: -164.384231 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -589.979277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.979277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.042771 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.003 local terms energy: -152.003268 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -48.514 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: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -580.451551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.451551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.841704 (E_RNA) where: Base-Base interactions energy: -425.313 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.062 local terms energy: -155.466740 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -564.262524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.540640 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.004 local terms energy: -141.948157 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -47.590 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -569.062911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.062911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.243758 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.007 local terms energy: -143.545087 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -46.584 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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -568.321349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.321349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746455 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.003 local terms energy: -142.856775 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -50.135 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: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -564.525572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.525572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.963453 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.001 local terms energy: -147.613276 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -552.200160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.200160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714675 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -159.389 Base-Backbone interact. energy: 1.215 local terms energy: -144.753560 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -542.055094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.055094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.690641 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.003 local terms energy: -131.665186 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -606.671035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.903035 (E_RNA) where: Base-Base interactions energy: -435.649 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.002 local terms energy: -171.251759 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.286 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: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -604.771835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.771835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.050941 (E_RNA) where: Base-Base interactions energy: -445.953 where: short stacking energy: -172.305 Base-Backbone interact. energy: 0.208 local terms energy: -159.306570 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -589.795707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.795707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338743 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.001 local terms energy: -159.447443 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -49.875 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -580.833908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.364868 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.001 local terms energy: -159.165842 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -585.429559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.429559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977172 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.002 local terms energy: -156.759976 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.059 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: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -575.214565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577141 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.002 local terms energy: -147.960939 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.581 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: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -561.997279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.997279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.272237 (E_RNA) where: Base-Base interactions energy: -410.260 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.022 local terms energy: -152.728591 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -554.431260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.431260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.061999 (E_RNA) where: Base-Base interactions energy: -408.801 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.001 local terms energy: -146.260296 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -47.481 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -552.029898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.029898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621151 (E_RNA) where: Base-Base interactions energy: -410.342 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.011 local terms energy: -142.267920 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -541.027435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.027435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.212943 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.075 local terms energy: -128.996488 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -608.547515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.547515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.793076 (E_RNA) where: Base-Base interactions energy: -442.967 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.005 local terms energy: -165.820973 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -604.918616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.918616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.986218 (E_RNA) where: Base-Base interactions energy: -439.342 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.239 local terms energy: -165.501521 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -596.055690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.055690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.284884 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.001 local terms energy: -150.504422 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -579.533056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.533056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824513 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.002 local terms energy: -156.191455 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.564 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: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -581.275619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.275619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046776 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.004 local terms energy: -157.954951 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.432 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: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -583.038683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.038683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160824 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.173 local terms energy: -156.237741 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -568.979927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.979927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110459 (E_RNA) where: Base-Base interactions energy: -410.732 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.011 local terms energy: -158.367326 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -560.670507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.670507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.965962 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.206 local terms energy: -151.741021 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -542.132713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.132713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.202273 (E_RNA) where: Base-Base interactions energy: -411.575 where: short stacking energy: -160.872 Base-Backbone interact. energy: 1.718 local terms energy: -133.345325 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -47.250 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -543.174226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.375530 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.061 local terms energy: -138.840801 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -50.502 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -607.850928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.850928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867943 (E_RNA) where: Base-Base interactions energy: -435.481 where: short stacking energy: -175.019 Base-Backbone interact. energy: -0.046 local terms energy: -173.410369 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -597.311872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.311872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.523404 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.240 local terms energy: -162.951290 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -595.474367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.474367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.969815 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.001 local terms energy: -162.490550 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -578.380543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665273 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.141 local terms energy: -157.097774 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -46.466 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: 453 Temperature: 1.100000 Total energy: -577.095441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.095441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341481 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.241 local terms energy: -149.439552 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -574.161545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.161545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.716618 (E_RNA) where: Base-Base interactions energy: -414.876 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.013 local terms energy: -159.964356 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.555 (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: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -557.497136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.497136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.808704 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.014 local terms energy: -140.445194 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -561.753263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.753263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.986512 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.124 local terms energy: -136.839264 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -50.388 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -552.331781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.331781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.658501 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.061 local terms energy: -137.306472 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -46.262 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -546.239656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.239656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.653365 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.589 local terms energy: -143.158711 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -608.352882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.352882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.473668 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.008 local terms energy: -169.292253 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -603.140123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.409945 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.000 local terms energy: -163.821759 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -48.354 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -599.634836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.634836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.241513 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -171.611 Base-Backbone interact. energy: -0.368 local terms energy: -165.323837 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.688 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: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -571.898335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.898335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271396 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.166 local terms energy: -140.053220 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -46.763 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: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -571.662422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.662422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.809702 (E_RNA) where: Base-Base interactions energy: -435.482 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.640 local terms energy: -136.183447 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -573.890994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.890994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.352337 (E_RNA) where: Base-Base interactions energy: -417.997 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.003 local terms energy: -156.351738 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.022 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: 454 Temperature: 1.200000 Total energy: -558.634914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.634914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.485867 (E_RNA) where: Base-Base interactions energy: -415.580 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.486 local terms energy: -143.419515 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -564.825862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.095043 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.005 local terms energy: -151.107373 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -556.124478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.124478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640220 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -149.938 Base-Backbone interact. energy: 0.061 local terms energy: -151.172878 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -550.272382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.272382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.791926 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.002 local terms energy: -150.314486 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -599.062122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.323708 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.048 local terms energy: -167.244710 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -605.546081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.546081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.835305 (E_RNA) where: Base-Base interactions energy: -442.087 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.046 local terms energy: -164.182720 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -587.524660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.524660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.808253 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.016 local terms energy: -154.937629 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.696 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: 455 Temperature: 1.050000 Total energy: -583.201872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.201872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.506474 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.001 local terms energy: -154.300591 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -576.850259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.127392 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.014 local terms energy: -142.999806 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -575.599395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.599395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.214584 (E_RNA) where: Base-Base interactions energy: -417.346 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.637 local terms energy: -158.232493 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -552.169533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.169533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.317019 (E_RNA) where: Base-Base interactions energy: -403.506 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.126 local terms energy: -149.157844 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -558.531819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.531819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.808510 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -161.658 Base-Backbone interact. energy: 0.222 local terms energy: -131.788088 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -49.123 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: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -558.684509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.684509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.060137 (E_RNA) where: Base-Base interactions energy: -414.163 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.006 local terms energy: -144.891519 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -552.569346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.569346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.085981 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.004 local terms energy: -137.248802 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.123 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: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -607.312392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.312392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410484 (E_RNA) where: Base-Base interactions energy: -442.738 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.002 local terms energy: -164.670971 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -605.669316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.669316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.118096 (E_RNA) where: Base-Base interactions energy: -445.071 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.008 local terms energy: -162.738869 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -592.558876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.558876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.014397 (E_RNA) where: Base-Base interactions energy: -442.322 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.001 local terms energy: -151.977698 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -589.644795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896002 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.005 local terms energy: -156.326624 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -569.788043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.788043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.561372 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.014 local terms energy: -144.682438 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -48.841 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: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -559.458098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.458098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654938 (E_RNA) where: Base-Base interactions energy: -410.773 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.002 local terms energy: -148.880192 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -46.928 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: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -570.991283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.991283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.479934 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.004 local terms energy: -143.603745 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -555.212584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.212584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.447808 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.576 local terms energy: -143.687725 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -553.634991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.634991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.374481 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.002 local terms energy: -149.034056 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -557.029378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.029378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.176227 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.001 local terms energy: -133.666000 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -607.116212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.116212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.215382 (E_RNA) where: Base-Base interactions energy: -443.987 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.001 local terms energy: -163.227132 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -604.234429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.234429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.293434 (E_RNA) where: Base-Base interactions energy: -440.496 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.000 local terms energy: -164.029674 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -594.360857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.360857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726049 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.283 local terms energy: -155.486138 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -582.307497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.667978 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.001 local terms energy: -151.533997 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -579.256877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.256877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.367007 (E_RNA) where: Base-Base interactions energy: -430.875 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.001 local terms energy: -148.491013 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.769 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: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -570.005054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.005054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.148823 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.001 local terms energy: -151.554545 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -555.965056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.965056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.716376 (E_RNA) where: Base-Base interactions energy: -403.977 where: short stacking energy: -152.768 Base-Backbone interact. energy: -0.281 local terms energy: -152.458020 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -553.488066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.488066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.733876 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.002 local terms energy: -137.754911 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -547.458194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.458194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189554 (E_RNA) where: Base-Base interactions energy: -409.149 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.002 local terms energy: -141.354947 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -569.557696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.557696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.038458 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.001 local terms energy: -158.614123 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -47.302 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -605.470913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.470913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.530176 (E_RNA) where: Base-Base interactions energy: -442.247 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.001 local terms energy: -163.282427 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -592.870286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.870286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242122 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.001 local terms energy: -159.860002 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.525 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -589.948686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.948686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238963 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.004 local terms energy: -158.822227 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -49.087 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: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -587.267206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.267206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.620648 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.000 local terms energy: -159.490134 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -576.714339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.714339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638335 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.247 local terms energy: -158.676775 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -577.523137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.523137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.860884 (E_RNA) where: Base-Base interactions energy: -422.558 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.000 local terms energy: -155.302403 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -47.818 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: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -563.937298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.937298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.197336 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.010 local terms energy: -134.572302 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -570.574432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212323 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.173 local terms energy: -155.332093 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -552.708454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.614149 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.587 local terms energy: -136.096513 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -47.174 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: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -553.760480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.329068 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.001 local terms energy: -141.311243 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -604.158070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.158070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.370042 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.367 local terms energy: -167.364359 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -593.120118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.497934 (E_RNA) where: Base-Base interactions energy: -443.744 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.190 local terms energy: -149.563847 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -48.851 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: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -590.293899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.293899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.375797 (E_RNA) where: Base-Base interactions energy: -436.478 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.003 local terms energy: -153.894668 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -599.190462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.190462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.290947 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.001 local terms energy: -160.257716 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -49.958 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: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -577.068618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.068618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.322467 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.168 local terms energy: -155.567696 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -570.794783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.219034 (E_RNA) where: Base-Base interactions energy: -422.744 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.004 local terms energy: -148.471476 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -49.062 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: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -564.703368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.703368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.261353 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.001 local terms energy: -143.866594 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -562.791812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.791812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179015 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -156.480 Base-Backbone interact. energy: -0.172 local terms energy: -147.502980 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -559.714574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.714574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.137407 (E_RNA) where: Base-Base interactions energy: -414.813 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.002 local terms energy: -145.321745 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -543.484394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.484394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.701768 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.212 local terms energy: -140.080554 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -604.836105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.836105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.046610 (E_RNA) where: Base-Base interactions energy: -438.920 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.001 local terms energy: -166.126251 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -594.547190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.547190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704507 (E_RNA) where: Base-Base interactions energy: -440.935 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.160 local terms energy: -153.609763 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -595.906387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.906387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.166151 (E_RNA) where: Base-Base interactions energy: -439.825 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.257 local terms energy: -156.083943 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -586.084452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.084452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377842 (E_RNA) where: Base-Base interactions energy: -441.953 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.001 local terms energy: -144.424028 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -583.306526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.306526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.583300 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.284 local terms energy: -149.891675 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -572.400074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.400074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626174 (E_RNA) where: Base-Base interactions energy: -434.948 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.002 local terms energy: -137.676595 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -47.956 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: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -573.076658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.076658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.885682 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.001 local terms energy: -152.897129 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -560.083451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.083451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.364465 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.001 local terms energy: -144.234628 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -562.429688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.429688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.514062 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.001 local terms energy: -144.370473 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -46.441 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: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -551.803887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.803887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.270419 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.001 local terms energy: -141.672175 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -602.768339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.768339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.964364 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.001 local terms energy: -165.100218 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -590.837455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971397 (E_RNA) where: Base-Base interactions energy: -426.781 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.437 local terms energy: -163.753230 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -591.206956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.206956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.371425 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.000 local terms energy: -156.500751 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -51.751 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -585.400602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.400602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.428570 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.004 local terms energy: -157.998670 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -580.188706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.188706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919599 (E_RNA) where: Base-Base interactions energy: -429.098 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.002 local terms energy: -151.818893 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -48.672 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: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -592.254814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.376034 (E_RNA) where: Base-Base interactions energy: -442.460 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.415 local terms energy: -149.641588 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -574.623755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.354777 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.001 local terms energy: -156.805737 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -564.300781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.300781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503783 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.075 local terms energy: -148.635469 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -551.590849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.590849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.092324 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.082 local terms energy: -135.690318 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -563.077688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.077688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171777 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.239 local terms energy: -150.501298 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -49.082 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: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -615.785820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.785820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.094080 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.122 local terms energy: -171.782010 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -591.556045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.967201 (E_RNA) where: Base-Base interactions energy: -449.400 where: short stacking energy: -173.430 Base-Backbone interact. energy: -0.001 local terms energy: -142.566477 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -595.656100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.656100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.865761 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.157 local terms energy: -157.552303 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -581.409990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.409990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.661160 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.002 local terms energy: -147.537541 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -583.491909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769196 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.289 local terms energy: -147.194790 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -577.269365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.831632 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.289 local terms energy: -157.354501 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -48.649 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: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -572.677169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033255 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.293 local terms energy: -155.346538 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -561.466653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.466653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.611132 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.415 local terms energy: -151.164522 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.600 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: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -562.094971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.094971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.156266 (E_RNA) where: Base-Base interactions energy: -405.164 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.042 local terms energy: -156.950764 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -551.642349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.642349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.993477 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.560 local terms energy: -142.876577 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -608.840459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.840459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167097 (E_RNA) where: Base-Base interactions energy: -443.251 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.005 local terms energy: -165.911537 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -612.197829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.197829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.402758 (E_RNA) where: Base-Base interactions energy: -445.829 where: short stacking energy: -177.594 Base-Backbone interact. energy: -0.248 local terms energy: -166.325416 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -593.568533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.870719 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.002 local terms energy: -160.388280 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -590.481935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.481935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993784 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.001 local terms energy: -156.109253 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -579.357047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.357047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.883454 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.001 local terms energy: -149.047596 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -585.307303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.307303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504352 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.001 local terms energy: -153.483683 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -584.320687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.320687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849320 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.299 local terms energy: -155.376419 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -562.523262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.523262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.731031 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.004 local terms energy: -141.051763 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -50.290 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: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -558.694857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.694857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139697 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.012 local terms energy: -143.607906 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -48.259 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -544.169166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.169166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073796 (E_RNA) where: Base-Base interactions energy: -408.855 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.414 local terms energy: -135.804904 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -48.945 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: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -610.547608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.547608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.788486 (E_RNA) where: Base-Base interactions energy: -450.962 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.001 local terms energy: -159.825169 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.174 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -601.881541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.078995 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -173.537 Base-Backbone interact. energy: -0.000 local terms energy: -157.710844 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.352 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: 464 Temperature: 1.000000 Total energy: -598.431494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.431494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525857 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.001 local terms energy: -163.620201 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -592.399640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.399640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790688 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.004 local terms energy: -158.309246 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -584.286078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.403950 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.001 local terms energy: -153.440838 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -576.314244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.314244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.613155 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.006 local terms energy: -153.764737 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -575.996524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150640 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -173.456 Base-Backbone interact. energy: 0.504 local terms energy: -151.093511 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -570.555104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.779591 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.001 local terms energy: -144.600815 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -559.181468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.181468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.602498 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.007 local terms energy: -144.832215 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -543.631621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.069835 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.001 local terms energy: -142.711949 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -10.242 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -603.422784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.422784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.542995 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.001 local terms energy: -162.089662 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -607.151777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.151777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.550860 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.042 local terms energy: -165.869800 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -601.152719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.152719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.442326 (E_RNA) where: Base-Base interactions energy: -437.730 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.871 local terms energy: -163.264844 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -589.210442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.210442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.570835 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.002 local terms energy: -155.174682 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -584.505064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.505064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.764651 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.006 local terms energy: -153.323112 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.006 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: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -574.482305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.482305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.747472 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.080 local terms energy: -152.756454 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -567.681486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.681486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.144309 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.124 local terms energy: -158.910714 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -558.659945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.659945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080776 (E_RNA) where: Base-Base interactions energy: -413.784 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.810 local terms energy: -144.486657 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -49.924 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: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -547.987534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.987534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.060045 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.010 local terms energy: -135.259900 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -48.125 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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -543.481505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.481505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.440732 (E_RNA) where: Base-Base interactions energy: -402.431 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.003 local terms energy: -142.821646 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -601.650995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.650995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126711 (E_RNA) where: Base-Base interactions energy: -434.028 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.043 local terms energy: -168.055068 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -607.139149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.139149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.192903 (E_RNA) where: Base-Base interactions energy: -441.324 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.003 local terms energy: -165.866503 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -596.610328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.610328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696888 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.006 local terms energy: -165.470537 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -583.564363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.564363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775707 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.000 local terms energy: -160.334017 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -596.317505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.581504 (E_RNA) where: Base-Base interactions energy: -442.763 where: short stacking energy: -174.680 Base-Backbone interact. energy: -0.413 local terms energy: -153.404666 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -47.886 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: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -575.372551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.372551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662914 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.046 local terms energy: -142.483155 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -578.625021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.625021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.832195 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.002 local terms energy: -159.343013 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -549.546368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.546368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.795866 (E_RNA) where: Base-Base interactions energy: -415.042 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.011 local terms energy: -134.743396 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -18.044 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: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -548.609695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.609695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.930725 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.001 local terms energy: -130.669900 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -539.373554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.373554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.992846 (E_RNA) where: Base-Base interactions energy: -396.364 where: short stacking energy: -148.846 Base-Backbone interact. energy: -0.009 local terms energy: -143.619207 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -47.925 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: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -606.761829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.761829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.290143 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.002 local terms energy: -167.392002 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -603.872472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915861 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.435 local terms energy: -164.304294 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -603.221468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.221468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.844947 (E_RNA) where: Base-Base interactions energy: -438.619 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.002 local terms energy: -165.223979 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.062 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: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -591.798314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.798314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372264 (E_RNA) where: Base-Base interactions energy: -437.320 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.239 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -583.175020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.175020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.351836 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.001 local terms energy: -161.091569 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -51.069 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -581.621301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.621301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.107917 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.001 local terms energy: -156.009835 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -51.804 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: 467 Temperature: 1.200000 Total energy: -562.196693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.196693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.776668 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.025 local terms energy: -153.139108 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -555.026398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.026398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.079809 (E_RNA) where: Base-Base interactions energy: -416.684 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.006 local terms energy: -138.390397 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.291 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: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -565.497264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040769 (E_RNA) where: Base-Base interactions energy: -413.920 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.000 local terms energy: -152.120147 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.963 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: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -528.541506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.541506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.964096 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -150.086 Base-Backbone interact. energy: 0.737 local terms energy: -128.665535 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -46.665 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: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -608.663079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750774 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.586 local terms energy: -169.992063 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.421 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: 468 Temperature: 0.950000 Total energy: -603.752852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.752852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.000852 (E_RNA) where: Base-Base interactions energy: -444.956 where: short stacking energy: -174.996 Base-Backbone interact. energy: -0.280 local terms energy: -160.958828 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -601.721547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.721547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.207567 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.157 local terms energy: -167.355069 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -586.130977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.321214 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.002 local terms energy: -162.939286 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -583.221174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488977 (E_RNA) where: Base-Base interactions energy: -428.419 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.173 local terms energy: -154.987576 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -573.902347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.187987 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.041 local terms energy: -158.167164 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.087 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: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -568.708658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.708658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.820032 (E_RNA) where: Base-Base interactions energy: -426.831 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.032 local terms energy: -141.957284 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -561.412610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.412610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.356026 (E_RNA) where: Base-Base interactions energy: -411.789 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.041 local terms energy: -150.526231 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -537.514613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.514613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.932496 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.003 local terms energy: -135.054281 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -545.633429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.747686 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.001 local terms energy: -133.660402 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -45.060 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: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -602.149373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.149373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.341026 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.002 local terms energy: -162.282672 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.913 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: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -603.359673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.359673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.771152 (E_RNA) where: Base-Base interactions energy: -445.226 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.371 local terms energy: -158.732330 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -597.778962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.778962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.052344 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.167 local terms energy: -163.565120 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -588.396508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.396508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575921 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.001 local terms energy: -153.542747 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.006 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: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -585.408596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.408596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536145 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.280 local terms energy: -152.813268 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -569.377150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.377150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.837826 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.076 local terms energy: -146.668280 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.094 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: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -563.477508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.928686 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.018 local terms energy: -146.148828 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -559.125033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.125033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.321868 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.001 local terms energy: -147.250581 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -545.865961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.766279 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.134 local terms energy: -143.727076 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -532.733606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.733606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.299986 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -156.067 Base-Backbone interact. energy: 1.577 local terms energy: -119.098776 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -10.471 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -48.927 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: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -612.166257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.166257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.399812 (E_RNA) where: Base-Base interactions energy: -444.924 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.122 local terms energy: -169.121572 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -592.258783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.258783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514368 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.453 local terms energy: -159.924987 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -48.661 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: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -594.515857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.515857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689179 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.000 local terms energy: -163.920819 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -590.917884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.956389 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.046 local terms energy: -165.361466 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -579.515407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.515407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142867 (E_RNA) where: Base-Base interactions energy: -436.731 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.361 local terms energy: -143.051177 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -587.661985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.043266 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.575 local terms energy: -159.831877 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.810 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: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -573.525323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.747385 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.009 local terms energy: -143.364680 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -550.025933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.587544 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.001 local terms energy: -140.331266 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -47.590 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: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -543.127400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.127400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.022143 (E_RNA) where: Base-Base interactions energy: -393.855 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.050 local terms energy: -150.117212 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -533.088264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.088264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000841 (E_RNA) where: Base-Base interactions energy: -400.385 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.215 local terms energy: -133.401126 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -46.554 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: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -615.175497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.175497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.527315 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.122 local terms energy: -170.116205 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -48.365 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: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -601.818775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.818775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.192028 (E_RNA) where: Base-Base interactions energy: -448.999 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.594 local terms energy: -152.599291 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -585.526281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.526281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.795182 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.003 local terms energy: -156.352753 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -48.412 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: 471 Temperature: 1.050000 Total energy: -588.991209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.991209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.215902 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.001 local terms energy: -160.886107 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.613 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -580.883480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.699525 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.002 local terms energy: -154.707524 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -47.817 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: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -579.741458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.741458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.553034 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.005 local terms energy: -155.970215 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -47.574 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -569.254190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.254190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.439073 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.339 local terms energy: -158.437031 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -551.845422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.845422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.367586 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -153.040 Base-Backbone interact. energy: -0.010 local terms energy: -148.729322 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -542.631254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.631254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032103 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.276 local terms energy: -133.369017 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -43.592 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: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -548.035497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.035497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.738415 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.011 local terms energy: -139.779382 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -609.134944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.134944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.292966 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -176.127 Base-Backbone interact. energy: -0.488 local terms energy: -164.003022 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -601.314227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.911243 (E_RNA) where: Base-Base interactions energy: -433.351 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.001 local terms energy: -168.559679 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -51.462 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: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -591.887861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.887861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428315 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.008 local terms energy: -164.908437 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -584.828385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.828385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.022392 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.001 local terms energy: -155.034713 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -586.021961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.021961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674896 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.156 local terms energy: -152.044058 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.490 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: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -574.803019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982101 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.003 local terms energy: -147.557280 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.950 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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -570.229752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.229752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651431 (E_RNA) where: Base-Base interactions energy: -433.671 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.042 local terms energy: -136.938467 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -553.373988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.596849 (E_RNA) where: Base-Base interactions energy: -411.599 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.020 local terms energy: -141.977802 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -571.491038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.491038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719200 (E_RNA) where: Base-Base interactions energy: -420.460 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.001 local terms energy: -151.343476 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -538.801435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.801435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.966673 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.535 local terms energy: -136.879269 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -45.327 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: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -614.168451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.168451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.282956 (E_RNA) where: Base-Base interactions energy: -448.140 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.163 local terms energy: -168.088385 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -600.686973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.686973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.877665 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.001 local terms energy: -159.963002 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -605.393887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.393887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.485181 (E_RNA) where: Base-Base interactions energy: -444.660 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.001 local terms energy: -160.824069 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -586.639070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.639070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894679 (E_RNA) where: Base-Base interactions energy: -436.606 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.001 local terms energy: -150.287701 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -586.199526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.199526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315513 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.001 local terms energy: -151.826684 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -576.886710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.886710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.042333 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.001 local terms energy: -148.005506 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -47.130 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: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -572.243573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.243573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.431209 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.005 local terms energy: -146.755205 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.159 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: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -568.281621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.281621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696420 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.380 local terms energy: -149.835120 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -552.248446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.248446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.721872 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.003 local terms energy: -138.188957 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -548.608491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.608491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.227977 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.179 local terms energy: -139.522696 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -48.341 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: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -607.681759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.681759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.820541 (E_RNA) where: Base-Base interactions energy: -444.414 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.000 local terms energy: -163.406216 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -47.958 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -601.183036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.505404 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.042 local terms energy: -161.216344 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -605.578368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.815301 (E_RNA) where: Base-Base interactions energy: -446.866 where: short stacking energy: -176.841 Base-Backbone interact. energy: -0.000 local terms energy: -158.949087 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -598.789192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.789192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.000765 (E_RNA) where: Base-Base interactions energy: -438.526 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.002 local terms energy: -160.472466 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -577.189947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.352157 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.042 local terms energy: -152.378629 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -582.935498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.935498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414733 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.002 local terms energy: -150.633582 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -576.750546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.952498 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.042 local terms energy: -146.954659 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -570.892188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.892188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.245977 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.001 local terms energy: -149.638086 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -563.700293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.700293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.913644 (E_RNA) where: Base-Base interactions energy: -408.593 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.001 local terms energy: -155.320433 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -543.574641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.083401 (E_RNA) where: Base-Base interactions energy: -415.763 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.026 local terms energy: -128.294847 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -608.357289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.357289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.504371 (E_RNA) where: Base-Base interactions energy: -448.256 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.001 local terms energy: -160.456131 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -610.058091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.058091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.337458 (E_RNA) where: Base-Base interactions energy: -443.914 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.291 local terms energy: -166.131955 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -589.196316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.196316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.230530 (E_RNA) where: Base-Base interactions energy: -436.980 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.124 local terms energy: -152.126500 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -593.704540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.704540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385666 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.004 local terms energy: -169.044464 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -579.816476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.816476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.130844 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.000 local terms energy: -153.279319 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -566.465165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.465165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.992515 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.307 local terms energy: -149.465908 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -48.867 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: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -579.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.485001 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.000 local terms energy: -154.055602 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -50.825 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -564.327539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.327539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.858882 (E_RNA) where: Base-Base interactions energy: -421.183 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.000 local terms energy: -143.675919 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -547.319365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.319365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.716468 (E_RNA) where: Base-Base interactions energy: -415.070 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.001 local terms energy: -132.645276 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -48.461 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: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -548.000344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.000344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.600022 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.219 local terms energy: -137.015150 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.393 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: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -608.856702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.856702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.287860 (E_RNA) where: Base-Base interactions energy: -441.178 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.631 local terms energy: -167.479105 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -48.076 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: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -599.923470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.923470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279138 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.041 local terms energy: -160.168781 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -592.678290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.678290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.045736 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.130 local terms energy: -161.493672 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.843 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: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -582.931342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124750 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.002 local terms energy: -152.839957 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -582.190131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.190131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.332672 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.128 local terms energy: -154.182865 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -574.876045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.876045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.158039 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.004 local terms energy: -151.074925 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -563.257804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.257804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.931545 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.157 local terms energy: -151.018784 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -571.978065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.978065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.297504 (E_RNA) where: Base-Base interactions energy: -411.550 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.573 local terms energy: -160.174617 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -562.836558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.836558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.405413 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.012 local terms energy: -145.753135 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -547.606122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.606122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.814922 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.449 local terms energy: -140.730648 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -44.278 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: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -602.978227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.978227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.031874 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.002 local terms energy: -161.889562 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -595.239416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.239416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433939 (E_RNA) where: Base-Base interactions energy: -439.195 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.260 local terms energy: -156.446146 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -597.117230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.117230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.338476 (E_RNA) where: Base-Base interactions energy: -442.820 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.000 local terms energy: -154.517883 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -590.054216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398594 (E_RNA) where: Base-Base interactions energy: -434.000 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.000 local terms energy: -156.397770 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -47.298 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: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -588.556837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.761498 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.018 local terms energy: -148.494927 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -569.895680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.118368 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.123 local terms energy: -148.784958 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -555.044996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.044996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.538162 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.035 local terms energy: -135.063957 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -559.033131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.302317 (E_RNA) where: Base-Base interactions energy: -410.110 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.030 local terms energy: -149.162327 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -550.038906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.038906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.361786 (E_RNA) where: Base-Base interactions energy: -408.501 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.001 local terms energy: -142.547394 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -532.911974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.911974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.392674 (E_RNA) where: Base-Base interactions energy: -398.041 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.650 local terms energy: -134.701625 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -46.002 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: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -598.864566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.963830 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.001 local terms energy: -158.132782 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -599.088977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.088977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.388591 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.796 local terms energy: -161.441593 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -51.063 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -594.642742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.642742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899953 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.003 local terms energy: -156.203534 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -596.667519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.667519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813826 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.159 local terms energy: -160.824894 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.859 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: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -588.824943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.824943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044321 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.003 local terms energy: -160.263909 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -52.096 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: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -567.537456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.537456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.821506 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.787 local terms energy: -150.973388 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -49.408 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: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -565.457436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.457436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.904801 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.004 local terms energy: -148.391907 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -561.094243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.689130 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.002 local terms energy: -146.417081 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -543.590500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.590500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.183037 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -154.909 Base-Backbone interact. energy: 0.214 local terms energy: -133.191246 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -45.570 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: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -543.315395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.315395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.767483 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.218 local terms energy: -148.022785 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -601.008346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.008346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.677909 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.636 local terms energy: -164.496377 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -606.412094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.412094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.646606 (E_RNA) where: Base-Base interactions energy: -439.905 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.007 local terms energy: -166.734770 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -594.828162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.828162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.274969 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.539 local terms energy: -159.223655 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.131 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: 479 Temperature: 1.050000 Total energy: -591.648804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693985 (E_RNA) where: Base-Base interactions energy: -436.382 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.002 local terms energy: -155.310882 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -586.991487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.109498 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.101 local terms energy: -159.253013 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -553.818222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.818222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.344517 (E_RNA) where: Base-Base interactions energy: -415.342 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.011 local terms energy: -138.991679 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -43.784 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: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -563.719304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.719304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.188439 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.001 local terms energy: -143.985984 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -48.335 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: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -551.678521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.050834 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.001 local terms energy: -141.947887 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -550.915665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.915665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175532 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.006 local terms energy: -137.205412 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -47.947 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: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -539.135151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.135151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.509749 (E_RNA) where: Base-Base interactions energy: -397.779 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.003 local terms energy: -141.728441 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -50.069 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: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -607.834418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.834418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.067376 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.000 local terms energy: -168.612943 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -605.527757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.527757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.657886 (E_RNA) where: Base-Base interactions energy: -446.549 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.000 local terms energy: -159.107976 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -589.550206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803319 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.649 local terms energy: -147.826518 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -580.099121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.717811 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.001 local terms energy: -147.100869 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -46.449 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: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -578.068040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.068040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.726768 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.285 local terms energy: -144.444814 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -576.100489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.100489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346783 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.075 local terms energy: -151.112666 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -560.246910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.246910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.401392 (E_RNA) where: Base-Base interactions energy: -419.502 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.046 local terms energy: -140.853081 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -45.102 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: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -567.736322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.736322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921706 (E_RNA) where: Base-Base interactions energy: -420.848 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.290 local terms energy: -146.783439 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -544.478784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.478784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.089585 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.002 local terms energy: -147.385604 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -47.902 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: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -557.176089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.176089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.460419 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.003 local terms energy: -137.130590 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -612.277601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.277601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533694 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.589 local terms energy: -168.487251 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.826 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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -595.712623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.712623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886994 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.001 local terms energy: -163.524895 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -591.983777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.983777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326617 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.125 local terms energy: -157.718577 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -582.969960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.969960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.368062 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.001 local terms energy: -154.186370 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -573.303799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.303799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.033030 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.137 local terms energy: -148.888117 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -566.228203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.228203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.432256 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.032 local terms energy: -143.563491 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -586.685566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.941596 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.211 local terms energy: -158.458729 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -564.487557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.487557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.026970 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -151.265 Base-Backbone interact. energy: 0.221 local terms energy: -151.171025 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -49.726 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: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -558.599141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.599141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.967383 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.001 local terms energy: -146.401793 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -543.595808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.595808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.129349 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.018 local terms energy: -137.409315 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -46.436 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -611.262307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.262307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.437781 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.001 local terms energy: -171.299168 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -49.077 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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -600.601806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.601806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852970 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.075 local terms energy: -162.453398 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -591.274159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562748 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.125 local terms energy: -155.260911 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -580.039871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.039871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.264871 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.042 local terms energy: -152.497372 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -565.195982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.195982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.291836 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.002 local terms energy: -145.696155 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -578.740633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480190 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.007 local terms energy: -158.240382 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -573.813937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.813937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320522 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.644 local terms energy: -158.210422 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.507 (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: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -560.988350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.988350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284086 (E_RNA) where: Base-Base interactions energy: -408.586 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.284 local terms energy: -152.414574 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -544.709060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.709060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.256689 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -152.438 Base-Backbone interact. energy: -0.098 local terms energy: -136.581272 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -48.123 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: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -538.170071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.170071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.524430 (E_RNA) where: Base-Base interactions energy: -403.485 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.011 local terms energy: -135.028532 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -608.751290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.751290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.876945 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -175.661 Base-Backbone interact. energy: -0.003 local terms energy: -158.764260 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -606.627520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.627520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.761080 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.001 local terms energy: -170.331703 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -597.932298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.932298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.592264 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.002 local terms energy: -169.332383 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.386 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -573.148164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.148164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.631261 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.240 local terms energy: -154.447137 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -573.205706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.205706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.610502 (E_RNA) where: Base-Base interactions energy: -426.718 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.001 local terms energy: -147.696038 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -563.754966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.754966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.037408 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.012 local terms energy: -140.789342 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -567.869427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.869427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.765289 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.003 local terms energy: -155.297397 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -559.617564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.617564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.923061 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.009 local terms energy: -146.735887 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -569.967507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.476817 (E_RNA) where: Base-Base interactions energy: -421.809 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.211 local terms energy: -148.456392 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -542.683050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.290995 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.162 local terms energy: -134.266728 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -47.731 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: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -601.079201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.079201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.161062 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.174 local terms energy: -159.084788 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -48.907 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: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -595.383745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.383745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.552894 (E_RNA) where: Base-Base interactions energy: -437.854 where: short stacking energy: -168.657 Base-Backbone interact. energy: 1.944 local terms energy: -159.642780 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.356 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: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -589.786005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.176850 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.001 local terms energy: -160.630207 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -47.590 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: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -605.594659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.594659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.737523 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.001 local terms energy: -172.230605 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.964 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: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -577.534135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.534135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.902214 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.122 local terms energy: -154.782211 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -571.716767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.964406 (E_RNA) where: Base-Base interactions energy: -419.038 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.006 local terms energy: -152.920282 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -559.544670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.544670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.980451 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.001 local terms energy: -144.011073 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -539.905216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.905216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.189678 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.004 local terms energy: -128.887843 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -561.874451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.874451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.272197 (E_RNA) where: Base-Base interactions energy: -411.582 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.165 local terms energy: -150.525478 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -547.393714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.798419 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.042 local terms energy: -134.257334 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -45.049 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: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -596.623603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.623603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.888895 (E_RNA) where: Base-Base interactions energy: -435.087 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.001 local terms energy: -161.800279 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.858 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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -599.112239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.112239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.317442 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.043 local terms energy: -160.677243 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -593.289641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.289641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.591501 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.001 local terms energy: -157.790477 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -586.129536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.129536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.316877 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.018 local terms energy: -158.791776 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -578.450675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.450675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004125 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.001 local terms energy: -166.870659 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -575.985206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.985206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.192237 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.697 local terms energy: -147.633180 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -570.464556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.464556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.132526 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.000 local terms energy: -146.147201 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -566.682733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801460 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.122 local terms energy: -149.141029 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -47.427 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: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -521.588046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.588046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.239542 (E_RNA) where: Base-Base interactions energy: -391.841 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.023 local terms energy: -130.910878 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -550.334795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.334795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.557130 (E_RNA) where: Base-Base interactions energy: -407.694 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.579 local terms energy: -142.284657 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -46.598 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: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -614.120370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.120370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.279526 (E_RNA) where: Base-Base interactions energy: -445.364 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.012 local terms energy: -168.903112 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.764 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: 486 Temperature: 0.950000 Total energy: -585.317765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612535 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.005 local terms energy: -149.569185 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -582.775972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.393806 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.003 local terms energy: -147.836597 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -583.359758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.359758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.736924 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.004 local terms energy: -153.108479 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -577.698878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.893875 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.030 local terms energy: -154.866483 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -569.715397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.715397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.877432 (E_RNA) where: Base-Base interactions energy: -417.660 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.104 local terms energy: -152.112815 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -584.377569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.594461 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.000 local terms energy: -162.802284 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -552.237288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.237288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.339814 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.001 local terms energy: -137.130643 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -522.213414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.213414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.713392 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.096 local terms energy: -134.098754 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -45.289 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: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -549.413991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.413991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.030085 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.207 local terms energy: -140.907472 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -615.843500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.843500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.184297 (E_RNA) where: Base-Base interactions energy: -444.448 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.001 local terms energy: -171.735850 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -595.619826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.619826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.921958 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.001 local terms energy: -158.318208 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -48.994 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: 487 Temperature: 1.000000 Total energy: -588.258713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.258713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.534281 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.001 local terms energy: -159.125934 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -586.658439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126418 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -163.826 Base-Backbone interact. energy: 0.150 local terms energy: -159.423224 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -573.913007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.913007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.171754 (E_RNA) where: Base-Base interactions energy: -420.757 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.027 local terms energy: -153.387572 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -44.375 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: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -568.499876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.499876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138001 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.048 local terms energy: -142.459826 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -567.211711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.211711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.692896 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.041 local terms energy: -155.942991 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -541.285620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.285620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.485937 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.300 local terms energy: -129.552847 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -47.984 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: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -565.611026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224172 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.001 local terms energy: -153.153122 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -47.521 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: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -525.022984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.022984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.639188 (E_RNA) where: Base-Base interactions energy: -400.980 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.325 local terms energy: -124.333653 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -607.720627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.720627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.070314 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.041 local terms energy: -167.172568 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -599.570020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.570020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.036668 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.000 local terms energy: -163.171593 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -597.110332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.110332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.458734 (E_RNA) where: Base-Base interactions energy: -434.080 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.001 local terms energy: -163.377683 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -585.654396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.654396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861966 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.001 local terms energy: -151.791045 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -575.304079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.304079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510061 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.008 local terms energy: -151.274314 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.661 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: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -562.987715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.987715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.120302 (E_RNA) where: Base-Base interactions energy: -420.098 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.305 local terms energy: -142.717748 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -576.288208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.288208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.654577 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.001 local terms energy: -151.484608 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -47.937 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: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -542.187920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.187920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.783743 (E_RNA) where: Base-Base interactions energy: -406.203 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.007 local terms energy: -136.573665 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -568.406093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.406093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.674265 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.216 local terms energy: -154.919561 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -50.373 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: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -555.230496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.230496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.652783 (E_RNA) where: Base-Base interactions energy: -408.224 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.001 local terms energy: -147.427785 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.227 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: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -609.371702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.371702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.780146 (E_RNA) where: Base-Base interactions energy: -446.862 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.003 local terms energy: -162.914862 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -606.409900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.409900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669598 (E_RNA) where: Base-Base interactions energy: -442.755 where: short stacking energy: -168.711 Base-Backbone interact. energy: 0.003 local terms energy: -164.878740 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -602.402937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.402937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.659416 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.006 local terms energy: -162.730361 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.392 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: 489 Temperature: 1.050000 Total energy: -576.269320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.269320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.737799 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.001 local terms energy: -146.554565 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -567.173211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.172701 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.035 local terms energy: -154.444590 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -580.962113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.962113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.042828 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.001 local terms energy: -150.117406 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -51.071 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: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -564.861483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.385368 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.298 local terms energy: -147.384142 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -582.368233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533242 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.001 local terms energy: -155.802185 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -543.590522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.590522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.826420 (E_RNA) where: Base-Base interactions energy: -404.765 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.001 local terms energy: -139.060161 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -536.872375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.872375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.023810 (E_RNA) where: Base-Base interactions energy: -401.141 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.006 local terms energy: -136.876951 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -611.604556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.604556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.070714 (E_RNA) where: Base-Base interactions energy: -444.645 where: short stacking energy: -174.520 Base-Backbone interact. energy: -0.683 local terms energy: -167.525164 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -609.685266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.685266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.155395 (E_RNA) where: Base-Base interactions energy: -434.909 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.158 local terms energy: -175.088377 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -593.979198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032688 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.591 local terms energy: -157.937178 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -588.180254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.180254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643364 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.000 local terms energy: -156.727729 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.255 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: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -581.136466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.136466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.525817 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.001 local terms energy: -152.647114 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -571.324220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.324220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833954 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.044 local terms energy: -153.698355 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -49.144 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: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -576.625776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.625776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.786542 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.707 local terms energy: -150.408227 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -558.423627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.629387 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.012 local terms energy: -141.647381 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -546.377933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.377933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808232 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.006 local terms energy: -132.500096 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -45.423 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: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -536.640190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.640190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.853405 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.219 local terms energy: -130.785275 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -605.064040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226297 (E_RNA) where: Base-Base interactions energy: -449.386 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.241 local terms energy: -155.618098 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -602.240187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.240187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.778633 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.575 local terms energy: -160.588803 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.499 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -592.115188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.115188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.405060 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.002 local terms energy: -157.776970 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -589.792932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.984820 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.002 local terms energy: -149.784370 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.655 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: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -576.438247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.438247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669397 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.003 local terms energy: -150.241696 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -567.128802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.128802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.503849 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.123 local terms energy: -146.126737 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -561.069278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.069278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.340408 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.044 local terms energy: -127.627283 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -563.634612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.634612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.814632 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.001 local terms energy: -147.789810 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -562.248622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.248622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.684256 (E_RNA) where: Base-Base interactions energy: -412.600 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.002 local terms energy: -150.216021 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -524.403246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.403246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.256171 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.681 local terms energy: -126.516861 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -607.246197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.246197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.295228 (E_RNA) where: Base-Base interactions energy: -442.299 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.005 local terms energy: -165.048656 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -596.621792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020968 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.001 local terms energy: -160.546006 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -47.763 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: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -598.913584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.913584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.618486 (E_RNA) where: Base-Base interactions energy: -430.845 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.330 local terms energy: -168.443606 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -51.252 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: 492 Temperature: 1.050000 Total energy: -582.899841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.899841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.230160 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.124 local terms energy: -155.562122 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -589.359552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.359552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864079 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.002 local terms energy: -157.763811 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -563.765340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.765340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.968464 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.005 local terms energy: -145.322603 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -555.958572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.958572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.314402 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.001 local terms energy: -141.797793 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -554.145877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.145877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.627884 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.281 local terms energy: -142.461604 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -525.513618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.513618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.354529 (E_RNA) where: Base-Base interactions energy: -395.646 where: short stacking energy: -148.462 Base-Backbone interact. energy: -0.254 local terms energy: -130.454481 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -548.695109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.695109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.892269 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.091 local terms energy: -145.221870 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -610.008783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.008783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.312874 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.041 local terms energy: -166.150343 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -601.694367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.322116 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.003 local terms energy: -160.402954 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -50.107 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: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -606.459146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.459146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.666519 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.042 local terms energy: -168.163023 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.686 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -594.116009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.116009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.317847 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.002 local terms energy: -151.452797 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.065 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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -573.561321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.977604 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.123 local terms energy: -137.382148 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -568.582000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.582000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.820514 (E_RNA) where: Base-Base interactions energy: -422.533 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.006 local terms energy: -146.281774 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -51.127 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: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -557.262576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.262576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.813638 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.343 local terms energy: -134.607876 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -566.914362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.418866 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.002 local terms energy: -143.668310 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -541.365675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.365675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.540208 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.819 local terms energy: -136.623199 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -543.592606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.592606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.309414 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -155.857 Base-Backbone interact. energy: 0.846 local terms energy: -144.358807 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -606.747669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.085610 (E_RNA) where: Base-Base interactions energy: -443.919 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.289 local terms energy: -162.877265 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.280 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: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -593.067959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.067959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.294272 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -167.300 Base-Backbone interact. energy: 0.689 local terms energy: -156.704534 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -599.350683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.350683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.570588 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -166.783 Base-Backbone interact. energy: 0.032 local terms energy: -164.001395 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -586.431582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.431582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659742 (E_RNA) where: Base-Base interactions energy: -442.835 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.043 local terms energy: -143.781609 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.730 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: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -574.437549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368248 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.123 local terms energy: -151.016982 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -567.217098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517902 (E_RNA) where: Base-Base interactions energy: -414.383 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.852 local terms energy: -152.408275 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -564.044778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.044778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.159694 (E_RNA) where: Base-Base interactions energy: -414.506 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.006 local terms energy: -150.648013 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -49.126 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: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -557.516025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.516025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.980305 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.216 local terms energy: -137.325463 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -553.026196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.026196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.475006 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.001 local terms energy: -145.332787 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -529.918140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.918140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.372573 (E_RNA) where: Base-Base interactions energy: -403.750 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.134 local terms energy: -126.642579 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -610.613447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.613447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.672351 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.006 local terms energy: -167.797659 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -602.030592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.030592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.422077 (E_RNA) where: Base-Base interactions energy: -442.353 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.375 local terms energy: -159.694750 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -590.575374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.747029 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.041 local terms energy: -156.381993 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -47.167 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -588.522505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.718747 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.751 local terms energy: -152.065115 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -580.365655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.503776 (E_RNA) where: Base-Base interactions energy: -431.924 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.156 local terms energy: -148.423463 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -553.499853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.499853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.850632 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.051 local terms energy: -141.470587 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -551.162563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.162563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.660272 (E_RNA) where: Base-Base interactions energy: -410.174 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.003 local terms energy: -142.410297 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -545.055268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.055268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.555685 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.575 local terms energy: -132.134987 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -44.757 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: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -542.844561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.844561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.601159 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.281 local terms energy: -142.012714 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -516.372086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.372086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.818372 (E_RNA) where: Base-Base interactions energy: -382.702 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.177 local terms energy: -133.939826 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -607.618948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.618948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.821353 (E_RNA) where: Base-Base interactions energy: -446.617 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.002 local terms energy: -161.202466 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -604.201153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525134 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.000 local terms energy: -158.213616 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.188 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: 496 Temperature: 1.000000 Total energy: -604.232739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.405305 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.587 local terms energy: -166.127183 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.038 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: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -587.791862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037113 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.002 local terms energy: -156.699388 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.424 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: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -578.648081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.648081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041593 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.004 local terms energy: -160.089544 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -573.891147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.891147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337773 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.576 local terms energy: -154.898725 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.890 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: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -561.916140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.342930 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.022 local terms energy: -144.967959 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -51.252 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: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -545.007827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.007827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.499718 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.013 local terms energy: -133.219286 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -541.512775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.512775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.841255 (E_RNA) where: Base-Base interactions energy: -401.700 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.003 local terms energy: -140.213100 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -534.549224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.549224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.819652 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.003 local terms energy: -120.601935 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -46.865 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: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -616.021482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.021482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.293390 (E_RNA) where: Base-Base interactions energy: -443.284 where: short stacking energy: -175.333 Base-Backbone interact. energy: -0.009 local terms energy: -173.351348 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -597.071655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.071655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.315933 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.001 local terms energy: -166.612710 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -591.408840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.408840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.954563 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.321 local terms energy: -161.170225 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -50.114 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: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -600.906198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.906198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.128897 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -175.941 Base-Backbone interact. energy: -0.043 local terms energy: -159.626715 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -582.007530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.007530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.265173 (E_RNA) where: Base-Base interactions energy: -430.594 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.005 local terms energy: -151.666652 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -49.388 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: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -580.397507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.397507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.773913 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.032 local terms energy: -162.078395 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.506 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: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -569.704676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.704676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.063779 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.244 local terms energy: -147.109742 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -564.931114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100253 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.000 local terms energy: -148.887486 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -549.315981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.315981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.233452 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.089 local terms energy: -140.982392 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -43.864 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: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -523.610296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.610296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.890278 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.053 local terms energy: -120.574790 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -45.121 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: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -600.866780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.866780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.163982 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.122 local terms energy: -156.492930 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -47.587 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: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -601.757833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.757833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810096 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.130 local terms energy: -162.808792 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -604.735662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.822196 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.003 local terms energy: -168.442288 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -592.870010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.870010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.121096 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.000 local terms energy: -165.467869 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -583.330365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.330365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467031 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.127 local terms energy: -148.857275 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.752 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: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -577.971375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.971375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.350243 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.004 local terms energy: -150.806861 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -51.488 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: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -567.983947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.983947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.087987 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.002 local terms energy: -136.631283 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -48.652 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: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -565.396204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.396204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.592653 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.001 local terms energy: -141.235187 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -534.461021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.461021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.922010 (E_RNA) where: Base-Base interactions energy: -400.595 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.006 local terms energy: -134.320447 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -525.596883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.596883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.116670 (E_RNA) where: Base-Base interactions energy: -390.531 where: short stacking energy: -144.701 Base-Backbone interact. energy: -0.002 local terms energy: -135.583359 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -606.865154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.865154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.958164 (E_RNA) where: Base-Base interactions energy: -447.404 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.000 local terms energy: -160.163085 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -602.141977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.141977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.266492 (E_RNA) where: Base-Base interactions energy: -437.633 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.003 local terms energy: -164.630365 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -593.017004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.100654 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.001 local terms energy: -154.870179 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.377 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: 499 Temperature: 1.050000 Total energy: -586.858124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241538 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.014 local terms energy: -156.746180 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.383 (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: 499 Temperature: 1.100000 Total energy: -578.220812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.220812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.311007 (E_RNA) where: Base-Base interactions energy: -424.721 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.001 local terms energy: -153.588992 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -50.799 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: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -576.715292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.715292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.007722 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.252 local terms energy: -141.368971 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -562.984665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.984665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.520352 (E_RNA) where: Base-Base interactions energy: -418.239 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.123 local terms energy: -145.158854 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -552.612232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.612232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.171282 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.002 local terms energy: -143.437089 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -46.845 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: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -539.210966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.210966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.487358 (E_RNA) where: Base-Base interactions energy: -407.762 where: short stacking energy: -151.816 Base-Backbone interact. energy: -0.075 local terms energy: -131.826084 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -531.571702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.571702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.781733 (E_RNA) where: Base-Base interactions energy: -401.940 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.071 local terms energy: -129.771262 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -46.828 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: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -606.466551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.466551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.761147 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.239 local terms energy: -166.474616 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -597.326605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.326605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561396 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.007 local terms energy: -162.889996 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -50.635 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: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -592.741488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.741488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967641 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.217 local terms energy: -163.286678 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -51.578 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: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -601.494655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.494655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.587104 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.045 local terms energy: -160.896649 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.384 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: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -586.793967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.185675 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.706 local terms energy: -157.454536 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -575.166173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.166173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.557118 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.008 local terms energy: -156.818867 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -559.256635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.256635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.639763 (E_RNA) where: Base-Base interactions energy: -407.191 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.005 local terms energy: -152.443299 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -544.921131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.921131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.019802 (E_RNA) where: Base-Base interactions energy: -404.413 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.003 local terms energy: -140.604337 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -44.431 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: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -536.621587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.621587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.825337 (E_RNA) where: Base-Base interactions energy: -405.585 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.012 local terms energy: -131.228603 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -523.159852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.159852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.109505 (E_RNA) where: Base-Base interactions energy: -399.753 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.497 local terms energy: -123.859236 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -601.284183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.284183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495619 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.238 local terms energy: -162.824846 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -603.701179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.701179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.844824 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.574 local terms energy: -164.605434 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -49.281 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: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -598.845533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.205563 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.241 local terms energy: -162.007822 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -593.778549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.499273 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.076 local terms energy: -166.769265 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.130 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: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -583.614327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.614327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.782537 (E_RNA) where: Base-Base interactions energy: -430.401 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.006 local terms energy: -153.375955 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -568.758270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.758270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.088820 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.002 local terms energy: -135.027250 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -559.538899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.925320 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.002 local terms energy: -149.626111 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -45.373 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: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -564.355783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.355783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.119666 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.041 local terms energy: -154.171193 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -543.637691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.637691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.310135 (E_RNA) where: Base-Base interactions energy: -404.253 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.011 local terms energy: -140.046274 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -536.118964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.118964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.468447 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -149.156 Base-Backbone interact. energy: -0.248 local terms energy: -135.907786 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14586041 moves confirmed later: 14789220 all moves confirmed: 29375261 percent of confirmed moves: 3.671908 current total energy: -568.950072 recalc. total energy: -568.950072 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17122360 moves confirmed later: 17384685 all moves confirmed: 34507045 percent of confirmed moves: 4.313381 current total energy: -547.256599 recalc. total energy: -547.256599 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14625105 moves confirmed later: 14831795 all moves confirmed: 29456900 percent of confirmed moves: 3.682113 current total energy: -533.836319 recalc. total energy: -533.836319 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14055259 moves confirmed later: 14252213 all moves confirmed: 28307472 percent of confirmed moves: 3.538434 current total energy: -552.867207 recalc. total energy: -552.867207 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13884804 moves confirmed later: 14078056 all moves confirmed: 27962860 percent of confirmed moves: 3.495357 current total energy: -523.628795 recalc. total energy: -523.628795 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14402902 moves confirmed later: 14617961 all moves confirmed: 29020863 percent of confirmed moves: 3.627608 current total energy: -523.327266 recalc. total energy: -523.327266 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13780356 moves confirmed later: 13967733 all moves confirmed: 27748089 percent of confirmed moves: 3.468511 current total energy: -519.011130 recalc. total energy: -519.011130 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13902109 moves confirmed later: 14094800 all moves confirmed: 27996909 percent of confirmed moves: 3.499614 current total energy: -492.931237 recalc. total energy: -492.931237 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13809700 moves confirmed later: 13999506 all moves confirmed: 27809206 percent of confirmed moves: 3.476151 current total energy: -481.058269 recalc. total energy: -481.058269 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14654847 moves confirmed later: 14867008 all moves confirmed: 29521855 percent of confirmed moves: 3.690232 current total energy: -495.333248 recalc. total energy: -495.333248 out arg RESULTS//1/ID_260-2323c386_01 Time of doing 8000000 iterations: 6930.257 seconds